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	hartrees
Energy at 0K	-499.888034
Energy at 298.15K	-499.891008
HF Energy	-499.888034
Nuclear repulsion energy	51.319117

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	3113	2967	22.40	111.64	0.01	0.01
2	A₁	1421	1354	13.56	5.60	0.50	0.66
3	A₁	762	726	27.24	13.14	0.31	0.48
4	E	3220	3069	5.14	61.27	0.75	0.86
4	E	3220	3069	5.14	61.26	0.75	0.86
5	E	1509	1438	7.52	17.23	0.75	0.86
5	E	1509	1438	7.52	17.23	0.75	0.86
6	E	1055	1006	5.16	7.55	0.75	0.86
6	E	1055	1006	5.16	7.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.124
Cl2	0.000	0.000	0.657
H3	0.000	1.032	-1.475
H4	0.894	-0.516	-1.475
H5	-0.894	-0.516	-1.475

	C1	Cl2	H3	H4	H5
C1		1.7811	1.0904	1.0904	1.0904
Cl2	1.7811		2.3692	2.3692	2.3692
H3	1.0904	2.3692		1.7878	1.7878
H4	1.0904	2.3692	1.7878		1.7878
H5	1.0904	2.3692	1.7878	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.801	Cl2	C1	H4	108.801
Cl2	C1	H5	108.801	H3	C1	H4	110.133
H3	C1	H5	110.133	H4	C1	H5	110.133

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

using model chemistry: PBE1PBE/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	-0.607
2	Cl	-0.072
3	H	0.227
4	H	0.227
5	H	0.227

	x	y	z	Total
	0.000	0.000	-2.062	2.062
CHELPG
AIM
ESP

<r²>	36.596
(<r²>)^1/2	6.049

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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