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	hartrees
Energy at 0K	-40.520622
Energy at 298.15K
HF Energy	-40.520622
Nuclear repulsion energy	13.351672

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	-1.097
H3	0.000	1.034	0.366
H4	-0.896	-0.517	0.366
H5	0.896	-0.517	0.366

	C1	H2	H3	H4	H5
C1		1.0969	1.0968	1.0968	1.0968
H2	1.0969		1.7912	1.7912	1.7912
H3	1.0968	1.7912		1.7911	1.7911
H4	1.0968	1.7912	1.7911		1.7911
H5	1.0968	1.7912	1.7911	1.7911

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	1.179
2	H	-0.295
3	H	-0.295
4	H	-0.295
5	H	-0.295

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

using model chemistry: B3LYPultrafine/aug-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>	10.146
(<r²>)^1/2	3.185

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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