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	hartrees
Energy at 0K	-497.419599
Energy at 298.15K	-497.422491
HF Energy	-497.419599
Nuclear repulsion energy	49.034243

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	3042	3014	9.42	100.81	0.01	0.02
2	A₁	1350	1338	7.26	2.39	0.57	0.72
3	A₁	635	630	25.79	16.50	0.35	0.52
4	E	3159	3130	3.20	50.08	0.75	0.86
4	E	3159	3130	3.20	50.08	0.75	0.86
5	E	1488	1474	11.58	18.81	0.75	0.86
5	E	1488	1474	11.58	18.81	0.75	0.86
6	E	988	979	6.71	11.90	0.75	0.86
6	E	988	979	6.71	11.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.204
Cl2	0.000	0.000	0.693
H3	0.000	1.050	-1.519
H4	0.909	-0.525	-1.519
H5	-0.909	-0.525	-1.519

	C1	Cl2	H3	H4	H5
C1		1.8974	1.0960	1.0960	1.0960
Cl2	1.8974		2.4482	2.4482	2.4482
H3	1.0960	2.4482		1.8186	1.8186
H4	1.0960	2.4482	1.8186		1.8186
H5	1.0960	2.4482	1.8186	1.8186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	106.658	Cl2	C1	H4	106.658
Cl2	C1	H5	106.658	H3	C1	H4	112.132
H3	C1	H5	112.132	H4	C1	H5	112.132

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

using model chemistry: PBEPBEultrafine/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	-0.749
2	Cl	-0.050
3	H	0.266
4	H	0.266
5	H	0.266

	x	y	z	Total
	0.000	0.000	-2.409	2.409
CHELPG
AIM
ESP

<r²>	39.173
(<r²>)^1/2	6.259

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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