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	hartrees
Energy at 0K	-500.082412
Energy at 298.15K
HF Energy	-500.082412
Nuclear repulsion energy	51.140442

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.131
Cl2	0.000	0.000	0.660
H3	0.000	1.032	-1.478
H4	0.894	-0.516	-1.478
H5	-0.894	-0.516	-1.478

	C1	Cl2	H3	H4	H5
C1		1.7907	1.0892	1.0892	1.0892
Cl2	1.7907		2.3745	2.3745	2.3745
H3	1.0892	2.3745		1.7878	1.7878
H4	1.0892	2.3745	1.7878		1.7878
H5	1.0892	2.3745	1.7878	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.615	Cl2	C1	D4	108.615
Cl2	C1	D5	108.615	D3	C1	D4	110.314
D3	C1	D5	110.314	D4	C1	D5	110.314

Number	Element	Mulliken
1	C	-0.564
2	Cl	-0.045
3	H	0.203
4	H	0.203
5	H	0.203

All results from a given calculation for CD₃Cl (methyl chloride d3)

using model chemistry: wB97X-D/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	2.870	0.000	0.000
y	0.000	2.870	-0.001
z	0.000	-0.001	4.400

<r²>	36.910
(<r²>)^1/2	6.075

All results from a given calculation for CD3Cl (methyl chloride d3)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CD₃Cl (methyl chloride d3)