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	hartrees
Energy at 0K	-40.509999
Energy at 298.15K	-40.509781
HF Energy	-40.509999
Nuclear repulsion energy	13.403355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	3043	27.70
2	A₁	2975	2936	0.00
3	A₁	1531	1511	0.00
4	A₁	1312	1295	11.42
5	A₂	1532	1512	0.00
6	B₁	3083	3043	27.67
7	B₁	1313	1295	11.42
8	B₂	3083	3043	27.64
9	B₂	1313	1296	11.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.892	0.631
H3	0.000	-0.892	0.631
H4	-0.892	0.000	-0.631
H5	0.892	0.000	-0.631

	C1	H2	H3	H4	H5
C1		1.0926	1.0926	1.0926	1.0926
H2	1.0926		1.7842	1.7842	1.7842
H3	1.0926	1.7842		1.7842	1.7842
H4	1.0926	1.7842	1.7842		1.7842
H5	1.0926	1.7842	1.7842	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	109.477	H2	C1	D4	109.471
H2	C1	D5	109.471	H3	C1	D4	109.471
H3	C1	D5	109.471	D4	C1	D5	109.464

All results from a given calculation for CH₂D₂ (methane-d2)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.474
2	H	0.118
3	H	0.118
4	H	0.118
5	H	0.118

<r²>	10.056
(<r²>)^1/2	3.171

All results from a given calculation for CH2D2 (methane-d2)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂D₂ (methane-d2)