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	hartrees
Energy at 0K	-40.240904
Energy at 298.15K
HF Energy	-40.240904
Nuclear repulsion energy	13.392032

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.893	0.631
H3	0.000	-0.893	0.631
H4	-0.893	0.000	-0.631
H5	0.893	0.000	-0.631

	C1	H2	H3	H4	H5
C1		1.0935	1.0935	1.0935	1.0935
H2	1.0935		1.7857	1.7857	1.7857
H3	1.0935	1.7857		1.7857	1.7857
H4	1.0935	1.7857	1.7857		1.7858
H5	1.0935	1.7857	1.7857	1.7858

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	-0.861
2	H	0.215
3	H	0.215
4	H	0.215
5	H	0.215

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

using model chemistry: PBE1PBE/3-21G

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>	9.928
(<r²>)^1/2	3.151

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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