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	hartrees
Energy at 0K	-497.584535
Energy at 298.15K	-497.587494
HF Energy	-497.584535
Nuclear repulsion energy	50.948225

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	3107	2982	15.58	100.12	0.01	0.01
2	A₁	1439	1381	4.41	5.14	0.54	0.70
3	A₁	713	685	25.34	14.09	0.32	0.48
4	E	3209	3080	3.33	55.26	0.75	0.86
4	E	3209	3080	3.33	55.26	0.75	0.86
5	E	1545	1483	12.27	20.54	0.75	0.86
5	E	1545	1483	12.27	20.54	0.75	0.86
6	E	1062	1020	8.09	7.87	0.75	0.86
6	E	1062	1020	8.09	7.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.137
Cl2	0.000	0.000	0.663
H3	0.000	1.034	-1.482
H4	0.896	-0.517	-1.482
H5	-0.896	-0.517	-1.482

	C1	Cl2	H3	H4	H5
C1		1.7997	1.0903	1.0903	1.0903
Cl2	1.7997		2.3813	2.3813	2.3813
H3	1.0903	2.3813		1.7911	1.7911
H4	1.0903	2.3813	1.7911		1.7911
H5	1.0903	2.3813	1.7911	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.469	Cl2	C1	H4	108.469
Cl2	C1	H5	108.469	H3	C1	H4	110.455
H3	C1	H5	110.455	H4	C1	H5	110.455

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

using model chemistry: PBE1PBE/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	-0.737
2	Cl	-0.064
3	H	0.267
4	H	0.267
5	H	0.267

	x	y	z	Total
	0.000	0.000	-2.107	2.107
CHELPG
AIM
ESP

<r²>	37.042
(<r²>)^1/2	6.086

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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