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	hartrees
Energy at 0K	-499.844529
Energy at 298.15K	-499.847460
HF Energy	-499.844529
Nuclear repulsion energy	50.847556

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	3019	2977	21.47	118.39	0.00	0.01
2	A₁	1352	1334	13.76	7.05	0.46	0.63
3	A₁	717	708	24.81	11.25	0.31	0.48
4	E	3126	3083	5.95	59.94	0.75	0.86
4	E	3126	3083	5.95	59.94	0.75	0.86
5	E	1446	1426	6.62	17.26	0.75	0.86
5	E	1446	1426	6.62	17.26	0.75	0.86
6	E	1006	992	5.10	8.02	0.75	0.86
6	E	1006	992	5.10	8.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.136
Cl2	0.000	0.000	0.664
H3	0.000	1.040	-1.488
H4	0.900	-0.520	-1.488
H5	-0.900	-0.520	-1.488

	C1	Cl2	H3	H4	H5
C1		1.7997	1.0975	1.0975	1.0975
Cl2	1.7997		2.3892	2.3892	2.3892
H3	1.0975	2.3892		1.8010	1.8010
H4	1.0975	2.3892	1.8010		1.8010
H5	1.0975	2.3892	1.8010	1.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.670	Cl2	C1	H4	108.670
Cl2	C1	H5	108.670	H3	C1	H4	110.261
H3	C1	H5	110.261	H4	C1	H5	110.261

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

using model chemistry: PBEPBE/6-31G**

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	-0.462
2	Cl	-0.075
3	H	0.179
4	H	0.179
5	H	0.179

	x	y	z	Total
	0.000	0.000	-2.016	2.016
CHELPG
AIM
ESP

<r²>	37.060
(<r²>)^1/2	6.088

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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