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	hartrees
Energy at 0K	-500.150712
Energy at 298.15K	-500.153657
HF Energy	-500.150712
Nuclear repulsion energy	50.859515

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	3074	2972	25.01	127.43	0.00	0.01
2	A₁	1388	1342	16.78	2.25	0.52	0.69
3	A₁	706	683	30.66	15.49	0.33	0.50
4	E	3173	3068	7.12	60.19	0.75	0.86
4	E	3173	3068	7.12	60.19	0.75	0.86
5	E	1479	1430	6.35	11.71	0.75	0.86
5	E	1479	1430	6.35	11.71	0.75	0.86
6	E	1031	997	6.38	5.09	0.75	0.86
6	E	1031	997	6.38	5.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.142
Cl2	0.000	0.000	0.665
H3	0.000	1.032	-1.482
H4	0.894	-0.516	-1.482
H5	-0.894	-0.516	-1.482

	C1	Cl2	H3	H4	H5
C1		1.8067	1.0868	1.0868	1.0868
Cl2	1.8067		2.3816	2.3816	2.3816
H3	1.0868	2.3816		1.7882	1.7882
H4	1.0868	2.3816	1.7882		1.7882
H5	1.0868	2.3816	1.7882	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.205	Cl2	C1	H4	108.205
Cl2	C1	H5	108.205	H3	C1	H4	110.708
H3	C1	H5	110.708	H4	C1	H5	110.708

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

using model chemistry: B3LYP/6-311G**

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	-0.353
2	Cl	-0.133
3	H	0.162
4	H	0.162
5	H	0.162

	x	y	z	Total
	0.000	0.000	-2.131	2.131
CHELPG
AIM
ESP

<r²>	37.404
(<r²>)^1/2	6.116

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

using model chemistry: B3LYP/6-311G**

States and conformations

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