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	hartrees
Energy at 0K	-40.449639
Energy at 298.15K
HF Energy	-40.449639
Nuclear repulsion energy	13.327438

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.897	0.634
H3	0.000	-0.897	0.634
H4	-0.897	0.000	-0.634
H5	0.897	0.000	-0.634

	C1	H2	H3	H4	H5
C1		1.0988	1.0988	1.0989	1.0989
H2	1.0988		1.7943	1.7944	1.7944
H3	1.0988	1.7943		1.7944	1.7944
H4	1.0989	1.7944	1.7944		1.7944
H5	1.0989	1.7944	1.7944	1.7944

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

Number	Element	Mulliken
1	C	-0.579
2	H	0.145
3	H	0.145
4	H	0.145
5	H	0.145

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

using model chemistry: PBEPBE/6-31G(2df,p)

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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<r²>	9.960
(<r²>)^1/2	3.156

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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