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	hartrees
Energy at 0K	-40.474422
Energy at 298.15K
HF Energy	-40.474422
Nuclear repulsion energy	13.447899

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	-1.089
H3	0.000	1.027	0.363
H4	-0.889	-0.513	0.363
H5	0.889	-0.513	0.363

	C1	H2	H3	H4	H5
C1		1.0891	1.0889	1.0889	1.0889
H2	1.0891		1.7784	1.7784	1.7784
H3	1.0889	1.7784		1.7782	1.7782
H4	1.0889	1.7784	1.7782		1.7782
H5	1.0889	1.7784	1.7782	1.7782

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	-0.427
2	H	0.107
3	H	0.107
4	H	0.107
5	H	0.107

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

using model chemistry: PBE1PBE/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>	9.980
(<r²>)^1/2	3.159

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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