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	hartrees
Energy at 0K	-40.443708
Energy at 298.15K
HF Energy	-40.443708
Nuclear repulsion energy	13.240474

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	-1.106
H3	0.000	1.043	0.369
H4	-0.903	-0.521	0.369
H5	0.903	-0.521	0.369

	C1	H2	H3	H4	H5
C1		1.1062	1.1060	1.1060	1.1060
H2	1.1062		1.8063	1.8063	1.8063
H3	1.1060	1.8063		1.8061	1.8061
H4	1.1060	1.8063	1.8061		1.8061
H5	1.1060	1.8063	1.8061	1.8061

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	-0.179
2	H	0.045
3	H	0.045
4	H	0.045
5	H	0.045

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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>	10.094
(<r²>)^1/2	3.177

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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