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	hartrees
Energy at 0K	-40.518884
Energy at 298.15K
HF Energy	-40.518884
Nuclear repulsion energy	13.440798

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	1.078
H3	0.000	1.016	-0.359
H4	0.880	-0.508	-0.359
H5	-0.880	-0.508	-0.359

	C1	H2	H3	H4	H5
C1		1.0779	1.0780	1.0780	1.0780
H2	1.0779		1.7604	1.7604	1.7604
H3	1.0780	1.7604		1.7603	1.7603
H4	1.0780	1.7604	1.7603		1.7603
H5	1.0780	1.7604	1.7603	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	H3	109.482	D2	C1	H4	109.482
D2	C1	H5	109.482	H3	C1	H4	109.460
H3	C1	H5	109.460	H4	C1	H5	109.460

Number	Element	Mulliken
1	C	-0.487
2	H	0.122
3	H	0.122
4	H	0.122
5	H	0.122

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

using model chemistry: wB97X-D/TZVP

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>	9.982
(<r²>)^1/2	3.159

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

using model chemistry: wB97X-D/TZVP

States and conformations

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