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	hartrees
Energy at 0K	-40.510066
Energy at 298.15K
HF Energy	-40.510066
Nuclear repulsion energy	13.408590

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	-1.092
H3	0.000	1.030	0.364
H4	-0.892	-0.515	0.364
H5	0.892	-0.515	0.364

	C1	H2	H3	H4	H5
C1		1.0923	1.0921	1.0921	1.0921
H2	1.0923		1.7836	1.7836	1.7836
H3	1.0921	1.7836		1.7835	1.7835
H4	1.0921	1.7836	1.7835		1.7835
H5	1.0921	1.7836	1.7835	1.7835

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	-0.668
2	H	0.167
3	H	0.167
4	H	0.167
5	H	0.167

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

using model chemistry: B3PW91/6-31+G**

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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You are here: Calculated > Energy > Optimized > Energy

<r²>	10.017
(<r²>)^1/2	3.165

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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