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	hartrees
Energy at 0K	-40.262637
Energy at 298.15K
HF Energy	-40.262637
Nuclear repulsion energy	13.428845

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.890	0.630
H3	0.000	-0.890	0.630
H4	-0.890	0.000	-0.630
H5	0.890	0.000	-0.630

	C1	H2	H3	H4	H5
C1		1.0905	1.0905	1.0905	1.0905
H2	1.0905		1.7808	1.7808	1.7808
H3	1.0905	1.7808		1.7808	1.7808
H4	1.0905	1.7808	1.7808		1.7809
H5	1.0905	1.7808	1.7808	1.7809

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	-0.829
2	H	0.207
3	H	0.207
4	H	0.207
5	H	0.207

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

using model chemistry: B1B95/3-21G

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>	9.885
(<r²>)^1/2	3.144

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

using model chemistry: B1B95/3-21G

States and conformations

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