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	hartrees
Energy at 0K	-499.840786
Energy at 298.15K	-499.843721
HF Energy	-499.840786
Nuclear repulsion energy	50.835138

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	3024	2981	22.51	114.40	0.00	0.01
2	A₁	1370	1350	14.26	7.47	0.47	0.64
3	A₁	720	709	24.95	11.16	0.31	0.48
4	E	3126	3081	6.56	61.34	0.75	0.86
4	E	3126	3081	6.56	61.34	0.75	0.86
5	E	1463	1442	6.91	17.75	0.75	0.86
5	E	1463	1442	6.91	17.75	0.75	0.86
6	E	1017	1002	5.50	8.42	0.75	0.86
6	E	1017	1002	5.50	8.42	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	1.041	-1.489
H4	0.901	-0.520	-1.489
H5	-0.901	-0.520	-1.489

	C1	Cl2	H3	H4	H5
C1		1.7995	1.0987	1.0987	1.0987
Cl2	1.7995		2.3906	2.3906	2.3906
H3	1.0987	2.3906		1.8023	1.8023
H4	1.0987	2.3906	1.8023		1.8023
H5	1.0987	2.3906	1.8023	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.725	Cl2	C1	H4	108.725
Cl2	C1	H5	108.725	H3	C1	H4	110.207
H3	C1	H5	110.207	H4	C1	H5	110.207

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	-0.573
2	Cl	-0.071
3	H	0.215
4	H	0.215
5	H	0.215

	x	y	z	Total
	0.000	0.000	-2.020	2.020
CHELPG
AIM
ESP

<r²>	37.073
(<r²>)^1/2	6.089

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)