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	hartrees
Energy at 0K	-500.137357
Energy at 298.15K
HF Energy	-500.137357
Nuclear repulsion energy	50.750725

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.144
Cl2	0.000	0.000	0.666
H3	0.000	1.037	-1.484
H4	0.898	-0.518	-1.484
H5	-0.898	-0.518	-1.484

	C1	Cl2	H3	H4	H5
C1		1.8092	1.0915	1.0915	1.0915
Cl2	1.8092		2.3870	2.3870	2.3870
H3	1.0915	2.3870		1.7959	1.7959
H4	1.0915	2.3870	1.7959		1.7959
H5	1.0915	2.3870	1.7959	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.541	Cl2	C1	D4	108.541
Cl2	C1	D5	108.541	D3	C1	D4	110.385
D3	C1	D5	110.385	D4	C1	D5	110.385

Number	Element	Mulliken
1	C	-0.360
2	Cl	-0.135
3	H	0.165
4	H	0.165
5	H	0.165

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

using model chemistry: B97D3/6-311G**

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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	x	y	z
x	2.462	0.000	0.000
y	0.000	2.462	-0.000
z	0.000	-0.000	4.602

<r²>	37.396
(<r²>)^1/2	6.115

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

using model chemistry: B97D3/6-311G**

States and conformations

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