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	hartrees
Energy at 0K	-22.362100
Energy at 298.15K	-22.365035
HF Energy	-22.362100
Nuclear repulsion energy	19.173271

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	3115	3115	47.82	204.11	0.00	0.00
2	A₁	1411	1411	15.50	1.41	0.73	0.84
3	A₁	690	690	35.70	25.28	0.35	0.52
4	E	3252	3252	28.54	72.34	0.75	0.86
4	E	3252	3252	28.62	72.52	0.75	0.86
5	E	1497	1497	10.36	21.51	0.75	0.86
5	E	1497	1497	10.32	21.45	0.75	0.86
6	E	1035	1035	7.78	14.38	0.75	0.86
6	E	1035	1035	7.77	14.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.185
Cl2	0.000	0.000	0.685
H3	0.000	1.044	-1.513
H4	0.904	-0.522	-1.513
H5	-0.904	-0.522	-1.513

	C1	Cl2	H3	H4	H5
C1		1.8696	1.0942	1.0942	1.0942
Cl2	1.8696		2.4334	2.4334	2.4334
H3	1.0942	2.4334		1.8078	1.8078
H4	1.0942	2.4334	1.8078		1.8078
H5	1.0942	2.4334	1.8078	1.8078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	107.476	Cl2	C1	H4	107.476
Cl2	C1	H5	107.476	H3	C1	H4	111.390
H3	C1	H5	111.390	H4	C1	H5	111.390

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

using model chemistry: wB97X-D/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	-0.501
2	Cl	-0.119
3	H	0.207
4	H	0.207
5	H	0.207

	x	y	z	Total
	0.000	0.000	-2.731	2.731
CHELPG
AIM
ESP

	x	y	z
x	1.652	0.000	0.000
y	0.000	1.654	-0.001
z	0.000	-0.001	4.520

<r²>	30.590
(<r²>)^1/2	5.531

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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