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	hartrees
Energy at 0K	-40.480003
Energy at 298.15K
HF Energy	-40.480003
Nuclear repulsion energy	13.432520

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.890	0.629
H3	0.000	-0.890	0.629
H4	-0.890	0.000	-0.629
H5	0.890	0.000	-0.629

	C1	H2	H3	H4	H5
C1		1.0902	1.0902	1.0902	1.0902
H2	1.0902		1.7803	1.7803	1.7803
H3	1.0902	1.7803		1.7803	1.7803
H4	1.0902	1.7803	1.7803		1.7804
H5	1.0902	1.7803	1.7803	1.7804

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	-0.684
2	H	0.171
3	H	0.171
4	H	0.171
5	H	0.171

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

using model chemistry: B1B95/6-31G**

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>	9.878
(<r²>)^1/2	3.143

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

using model chemistry: B1B95/6-31G**

States and conformations

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