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	hartrees
Energy at 0K	-499.974246
Energy at 298.15K	-499.977206
HF Energy	-499.852779
Nuclear repulsion energy	51.199130

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	3096	2970	23.50	137.24	0.00	0.01
2	A₁	1391	1334	13.13	0.67	0.27	0.42
3	A₁	732	702	26.05	14.67	0.26	0.42
4	E	3196	3066	5.25	54.84	0.75	0.86
4	E	3196	3066	5.25	54.84	0.75	0.86
5	E	1499	1438	5.64	7.46	0.75	0.86
5	E	1499	1438	5.64	7.46	0.75	0.86
6	E	1037	995	2.53	2.64	0.75	0.86
6	E	1037	995	2.53	2.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.133
Cl2	0.000	0.000	0.660
H3	0.000	1.028	-1.473
H4	0.890	-0.514	-1.473
H5	-0.890	-0.514	-1.473

	C1	Cl2	H3	H4	H5
C1		1.7922	1.0832	1.0832	1.0832
Cl2	1.7922		2.3679	2.3679	2.3679
H3	1.0832	2.3679		1.7809	1.7809
H4	1.0832	2.3679	1.7809		1.7809
H5	1.0832	2.3679	1.7809	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.337	Cl2	C1	H4	108.337
Cl2	C1	H5	108.337	H3	C1	H4	110.582
H3	C1	H5	110.582	H4	C1	H5	110.582

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.223
2	Cl	-0.167
3	H	0.130
4	H	0.130
5	H	0.130

	x	y	z	Total
	0.000	0.000	-1.954	1.954
CHELPG
AIM
ESP

<r²>	36.864
(<r²>)^1/2	6.072

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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