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	hartrees
Energy at 0K	-40.463384
Energy at 298.15K
HF Energy	-40.463384
Nuclear repulsion energy	13.364586

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	-1.096
H3	0.000	1.033	0.365
H4	-0.895	-0.517	0.365
H5	0.895	-0.517	0.365

	C1	H2	H3	H4	H5
C1		1.0961	1.0957	1.0957	1.0957
H2	1.0961		1.7896	1.7896	1.7896
H3	1.0957	1.7896		1.7892	1.7892
H4	1.0957	1.7896	1.7892		1.7892
H5	1.0957	1.7896	1.7892	1.7892

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	-0.431
2	H	0.108
3	H	0.108
4	H	0.108
5	H	0.108

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

using model chemistry: PBEPBE/cc-pVTZ

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>	10.102
(<r²>)^1/2	3.178

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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