{
    "isotopologue": {
        "iso_formula": "(1H)2(12C)(16O)",
        "iso_slug": "1H2-12C-16O",
        "inchi": "InChI=1S/CH2O/c1-2/h1H2",
        "inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
        "cas_registry_number": "50-00-0",
        "mass_in_Da": 30.01056468,
        "point_group": "C2v"
    },
    "atoms": {
        "number_of_atoms": 4,
        "element": {
            "H": 1,
            "C": 12,
            "O": 16
        }
    },
    "irreducible_representations": {
        "A1": 1,
        "A2": 1,
        "B1": 3,
        "B2": 3
    },
    "dataset": {
        "name": "AYTY",
        "version": 20230430,
        "doi": "10.5281/zenodo.5716868",
        "max_temperature": 3000.0,
        "num_pressure_broadeners": 0,
        "cooling_function_available": false,
        "specific_heat_available": true,
        "continuum": false,
        "states": {
            "number_of_states": 10297025,
            "max_energy": 8000.0,
            "hyperfine_resolved_dataset": false,
            "uncertainty_description": null,
            "uncertainties_available": true,
            "lifetime_available": true,
            "lande_g_available": false,
            "quantum_case_label": "asymcs",
            "num_quanta": 18,
            "num_quantum_types": 2,
            "states_file_fields": [
                {
                    "name": "ID",
                    "desc": "Unique integer identifier for the energy level",
                    "ffmt": "I12",
                    "cfmt": "%12d"
                },
                {
                    "name": "E",
                    "desc": "State energy in cm-1",
                    "ffmt": "F12.6",
                    "cfmt": "%12.6f"
                },
                {
                    "name": "gtot",
                    "desc": "Total energy level degeneracy",
                    "ffmt": "I6",
                    "cfmt": "%6d"
                },
                {
                    "name": "J",
                    "desc": "Total rotational quantum number, excluding nuclear spin",
                    "ffmt": "I7",
                    "cfmt": "%7d"
                },
                {
                    "name": "unc",
                    "desc": "Energy uncertainty in cm-1",
                    "ffmt": "F12.6",
                    "cfmt": "%12.6f"
                },
                {
                    "name": "tau",
                    "desc": "Lifetime in s",
                    "ffmt": "ES12.4",
                    "cfmt": "%12.4e"
                },
                {
                    "name": "Grve",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Total (rovibronic) symmetry"
                },
                {
                    "name": "Herzberg:v1",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "v1 symmetric C-H normal mode QN"
                },
                {
                    "name": "Herzberg:v2",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "v2 symmetric bend OCH normal mode QN"
                },
                {
                    "name": "Herzberg:v3",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "v3 stretch  O-C normal mode QN"
                },
                {
                    "name": "Herzberg:v4",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "v4 out-of-plane bend normal mode QN"
                },
                {
                    "name": "Herzberg:v5",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "v5 asymmetric C-H normal mode QN"
                },
                {
                    "name": "Herzberg:v6",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "v6 asymmetric bend OCH normal mode QN"
                },
                {
                    "name": "TROVE:Gvib",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Vibrational symmetry"
                },
                {
                    "name": "Herzberg:Ka",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Ka rotational quantum number"
                },
                {
                    "name": "Herzberg:Kb",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Rotational Kb quantum number"
                },
                {
                    "name": "TROVE:Grot",
                    "ffmt": "A3",
                    "cfmt": "%3s",
                    "desc": "Rotational symmetry"
                },
                {
                    "name": "TROVE:Coef",
                    "ffmt": "F5.2",
                    "cfmt": "%5.2f",
                    "desc": "Coefficient with the largest contribution"
                },
                {
                    "name": "TROVE:n1",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode stretch vibrational quantum number"
                },
                {
                    "name": "TROVE:n2",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode stretch vibrational quantum number"
                },
                {
                    "name": "TROVE:n3",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode stretch vibrational quantum number"
                },
                {
                    "name": "TROVE:n4",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode bend vibrational quantum number"
                },
                {
                    "name": "TROVE:n5",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode bend vibrational quantum number"
                },
                {
                    "name": "TROVE:n6",
                    "ffmt": "I2",
                    "cfmt": "%2d",
                    "desc": "Local mode out-of-plane bend vibrational quantum number"
                },
                {
                    "name": "Auxiliary:SourceType",
                    "ffmt": "A2",
                    "cfmt": "%2s",
                    "desc": "Ma=MARVEL,Ca=Calculated,EH=Effective Hamiltonian,IE=Isotopologue extrapolation"
                },
                {
                    "name": "Auxiliary:Ecal",
                    "ffmt": "F12.6",
                    "cfmt": "%12.6f",
                    "desc": "Calculated energy in cm-1"
                }
            ]
        },
        "transitions": {
            "number_of_transitions": 12688112669,
            "number_of_transition_files": 100,
            "max_wavenumber": 10000.0
        }
    },
    "partition_function": {
        "max_partition_function_temperature": 3000.0,
        "partition_function_step_size": 3.0
    },
    "broad": {
        "default_Lorentzian_half-width": 0.1,
        "default_temperature_exponent": 0.5,
        "H2": {
            "filename": "1H2-12C-16O__H2.broad",
            "max_J": 9,
            "Lorentzian_half_width": 0.137,
            "temperature_exponent": 0.5,
            "num_quantum_number_sets": 2,
            "quantum_number_sets": [
                {
                    "code": "a3",
                    "num_lines": 12,
                    "num_quantum_numbers": 3,
                    "quantum_numbers": [
                        "J'",
                        "K\"",
                        "K'"
                    ]
                },
                {
                    "code": "a0",
                    "num_lines": 10,
                    "num_quantum_numbers": 0,
                    "quantum_numbers": []
                }
            ]
        },
        "He": {
            "filename": "1H2-12C-16O__He.broad",
            "max_J": 9,
            "Lorentzian_half_width": 0.084,
            "temperature_exponent": 0.5,
            "num_quantum_number_sets": 2,
            "quantum_number_sets": [
                {
                    "code": "a3",
                    "num_lines": 12,
                    "num_quantum_numbers": 3,
                    "quantum_numbers": [
                        "J'",
                        "K\"",
                        "K'"
                    ]
                },
                {
                    "code": "a0",
                    "num_lines": 10,
                    "num_quantum_numbers": 0,
                    "quantum_numbers": []
                }
            ]
        }
    }
}