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	hartrees
Energy at 0K	-497.798670
Energy at 298.15K	-497.801628
HF Energy	-497.798670
Nuclear repulsion energy	50.923926

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	3114	2957	15.84	100.19	0.01	0.01
2	A₁	1443	1370	4.78	4.82	0.54	0.70
3	A₁	709	673	25.79	14.50	0.32	0.49
4	E	3215	3053	3.54	55.59	0.75	0.86
4	E	3215	3053	3.54	55.59	0.75	0.86
5	E	1550	1472	12.17	20.34	0.75	0.86
5	E	1550	1472	12.17	20.34	0.75	0.86
6	E	1065	1011	7.94	7.89	0.75	0.86
6	E	1065	1011	7.94	7.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.138
Cl2	0.000	0.000	0.663
H3	0.000	1.033	-1.482
H4	0.895	-0.517	-1.482
H5	-0.895	-0.517	-1.482

	C1	Cl2	H3	H4	H5
C1		1.8019	1.0888	1.0888	1.0888
Cl2	1.8019		2.3814	2.3814	2.3814
H3	1.0888	2.3814		1.7894	1.7894
H4	1.0888	2.3814	1.7894		1.7894
H5	1.0888	2.3814	1.7894	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.406	Cl2	C1	H4	108.406
Cl2	C1	H5	108.406	H3	C1	H4	110.515
H3	C1	H5	110.515	H4	C1	H5	110.515

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

using model chemistry: mPW1PW91/3-21G*

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	-0.732
2	Cl	-0.067
3	H	0.266
4	H	0.266
5	H	0.266

	x	y	z	Total
	0.000	0.000	-2.120	2.120
CHELPG
AIM
ESP

<r²>	37.046
(<r²>)^1/2	6.087

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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