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	hartrees
Energy at 0K	-494.378374
Energy at 298.15K	-494.381328
HF Energy	-494.356069
Nuclear repulsion energy	50.199640

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	3351	3351	0.06	37.79	0.02	0.05
2	A₁	1524	1524	9.52	2.35	0.70	0.82
3	A₁	855	855	16.37	13.66	0.33	0.50
4	E	3543	3543	0.13	25.52	0.75	0.86
4	E	3543	3543	0.13	25.52	0.75	0.86
5	E	1657	1657	5.41	15.70	0.75	0.86
5	E	1657	1657	5.41	15.70	0.75	0.86
6	E	1097	1097	0.16	5.11	0.75	0.86
6	E	1097	1097	0.16	5.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.155
Cl2	0.000	0.000	0.674
H3	0.000	1.044	-1.507
H4	0.904	-0.522	-1.507
H5	-0.904	-0.522	-1.507

	C1	Cl2	H3	H4	H5
C1		1.8290	1.1017	1.1017	1.1017
Cl2	1.8290		2.4174	2.4174	2.4174
H3	1.1017	2.4174		1.8086	1.8086
H4	1.1017	2.4174	1.8086		1.8086
H5	1.1017	2.4174	1.8086	1.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.592	Cl2	C1	H4	108.592
Cl2	C1	H5	108.592	H3	C1	H4	110.336
H3	C1	H5	110.336	H4	C1	H5	110.336

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

using model chemistry: B2PLYP=FULL/STO-3G

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

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

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