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	hartrees
Energy at 0K	-40.438665
Energy at 298.15K
HF Energy	-40.438665
Nuclear repulsion energy	13.310722

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	-1.100
H3	0.000	1.037	0.367
H4	-0.898	-0.519	0.367
H5	0.898	-0.519	0.367

	C1	H2	H3	H4	H5
C1		1.1004	1.1001	1.1001	1.1001
H2	1.1004		1.7968	1.7968	1.7968
H3	1.1001	1.7968		1.7965	1.7965
H4	1.1001	1.7968	1.7965		1.7965
H5	1.1001	1.7968	1.7965	1.7965

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	-0.643
2	H	0.161
3	H	0.161
4	H	0.161
5	H	0.161

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

using model chemistry: PBEPBE/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>	10.006
(<r²>)^1/2	3.163

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

using model chemistry: PBEPBE/6-31G

States and conformations

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