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	hartrees
Energy at 0K	-40.444725
Energy at 298.15K
HF Energy	-40.216273
Nuclear repulsion energy	13.475420

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	-1.087
H3	0.000	1.025	0.362
H4	-0.887	-0.512	0.362
H5	0.887	-0.512	0.362

	C1	H2	H3	H4	H5
C1		1.0869	1.0867	1.0867	1.0867
H2	1.0869		1.7748	1.7748	1.7748
H3	1.0867	1.7748		1.7746	1.7746
H4	1.0867	1.7748	1.7746		1.7746
H5	1.0867	1.7748	1.7746	1.7746

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

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

using model chemistry: CCSD/aug-cc-pVQZ

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

using model chemistry: CCSD/aug-cc-pVQZ

States and conformations

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