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	hartrees
Energy at 0K	-40.287354
Energy at 298.15K
HF Energy	-40.287354
Nuclear repulsion energy	13.386310

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	-1.094
H3	0.000	1.031	0.365
H4	-0.893	-0.516	0.365
H5	0.893	-0.516	0.365

	C1	H2	H3	H4	H5
C1		1.0944	1.0939	1.0939	1.0939
H2	1.0944		1.7867	1.7867	1.7867
H3	1.0939	1.7867		1.7863	1.7863
H4	1.0939	1.7867	1.7863		1.7863
H5	1.0939	1.7867	1.7863	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	H3	109.471	D2	C1	H4	109.471
D2	C1	H5	109.471	H3	C1	H4	109.471
H3	C1	H5	109.471	H4	C1	H5	109.471

Number	Element	Mulliken
1	C	-0.845
2	H	0.211
3	H	0.211
4	H	0.211
5	H	0.211

All results from a given calculation for CH₃D (methane-d)

using model chemistry: B3PW91/3-21G

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>	9.919
(<r²>)^1/2	3.149

All results from a given calculation for CH3D (methane-d)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃D (methane-d)