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	hartrees
Energy at 0K	-21.923290
Energy at 298.15K	-21.921267
HF Energy	-21.923290
Nuclear repulsion energy	19.717107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2319	2095	32.78
2	A₁	1153	1041	43.39
3	A₁	746	674	37.65
4	E	2493	2252	11.21
4	E	2493	2252	11.21
5	E	1170	1057	1.92
5	E	1170	1057	1.92
6	E	843	761	0.16
6	E	843	761	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.135
Cl2	0.000	0.000	0.661
H3	0.000	1.026	-1.474
H4	0.888	-0.513	-1.474
H5	-0.888	-0.513	-1.474

	C1	Cl2	H3	H4	H5
C1		1.7961	1.0798	1.0798	1.0798
Cl2	1.7961		2.3679	2.3679	2.3679
H3	1.0798	2.3679		1.7762	1.7762
H4	1.0798	2.3679	1.7762		1.7762
H5	1.0798	2.3679	1.7762	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.252	Cl2	C1	D4	108.252
Cl2	C1	D5	108.252	D3	C1	D4	110.663
D3	C1	D5	110.663	D4	C1	D5	110.663

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

using model chemistry: HF/CEP-121G*

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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Number	Element	Mulliken
1	C	-0.396
2	Cl	-0.198
3	H	0.198
4	H	0.198
5	H	0.198

	x	y	z	Total
	0.000	0.000	-2.333	2.333
CHELPG
AIM
ESP

<r²>	29.533
(<r²>)^1/2	5.434

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

using model chemistry: HF/CEP-121G*

States and conformations

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