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	hartrees
Energy at 0K	-8.058984
Energy at 298.15K
HF Energy	-8.058984
Nuclear repulsion energy	9.434060

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	-1.104
H3	0.000	1.040	0.368
H4	-0.901	-0.520	0.368
H5	0.901	-0.520	0.368

	C1	H2	H3	H4	H5
C1		1.1040	1.1034	1.1034	1.1034
H2	1.1040		1.8024	1.8024	1.8024
H3	1.1034	1.8024		1.8019	1.8019
H4	1.1034	1.8024	1.8019		1.8019
H5	1.1034	1.8024	1.8019	1.8019

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	-0.726
2	H	0.181
3	H	0.182
4	H	0.182
5	H	0.182

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

using model chemistry: B3LYP/CEP-31G*

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>	9.981
(<r²>)^1/2	3.159

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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