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	hartrees
Energy at 0K	-22.379698
Energy at 298.15K	-22.382628
HF Energy	-22.379698
Nuclear repulsion energy	19.402275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3085	2979	35.59	147.12	0.01	0.03
2	A₁	1379	1332	19.32	2.06	0.75	0.86
3	A₁	707	683	31.33	21.05	0.34	0.50
4	E	3189	3079	21.10	66.96	0.75	0.86
4	E	3189	3079	21.12	66.97	0.75	0.86
5	E	1476	1426	5.83	15.87	0.75	0.86
5	E	1476	1426	5.83	15.87	0.75	0.86
6	E	1016	981	6.22	9.86	0.75	0.86
6	E	1016	981	6.22	9.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.153
Cl2	0.000	0.000	0.671
H3	0.000	1.044	-1.495
H4	0.904	-0.522	-1.495
H5	-0.904	-0.522	-1.495

	C1	Cl2	H3	H4	H5
C1		1.8239	1.0987	1.0987	1.0987
Cl2	1.8239		2.4047	2.4047	2.4047
H3	1.0987	2.4047		1.8083	1.8083
H4	1.0987	2.4047	1.8083		1.8083
H5	1.0987	2.4047	1.8083	1.8083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.155	Cl2	C1	H4	108.155
Cl2	C1	H5	108.155	H3	C1	H4	110.754
H3	C1	H5	110.754	H4	C1	H5	110.754

All results from a given calculation for CH₃Cl (Methyl chloride)

using model chemistry: B3LYP/CEP-31G*

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	-0.445
2	Cl	-0.170
3	H	0.205
4	H	0.205
5	H	0.205

	x	y	z	Total
	0.000	0.000	-2.227	2.227
CHELPG
AIM
ESP

<r²>	29.946
(<r²>)^1/2	5.472

All results from a given calculation for CH3Cl (Methyl chloride)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₃Cl (Methyl chloride)