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	hartrees
Energy at 0K	-40.514458
Energy at 298.15K
HF Energy	-40.514458
Nuclear repulsion energy	13.370705

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	-1.095
H3	0.000	1.033	0.365
H4	-0.894	-0.516	0.365
H5	0.894	-0.516	0.365

	C1	H2	H3	H4	H5
C1		1.0954	1.0952	1.0952	1.0952
H2	1.0954		1.7887	1.7887	1.7887
H3	1.0952	1.7887		1.7885	1.7885
H4	1.0952	1.7887	1.7885		1.7885
H5	1.0952	1.7887	1.7885	1.7885

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	-0.859
2	H	0.215
3	H	0.215
4	H	0.215
5	H	0.215

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

using model chemistry: B3LYP/SDD

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>	9.930
(<r²>)^1/2	3.151

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

using model chemistry: B3LYP/SDD

States and conformations

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