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	hartrees
Energy at 0K	-497.805894
Energy at 298.15K	-497.808832
HF Energy	-497.805894
Nuclear repulsion energy	50.517098

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	3097	2980	16.25	99.48	0.01	0.01
2	A₁	1430	1376	8.38	4.53	0.54	0.70
3	A₁	675	650	27.49	15.38	0.32	0.49
4	E	3193	3071	5.01	54.89	0.75	0.86
4	E	3193	3071	5.01	54.89	0.75	0.86
5	E	1547	1488	10.01	20.22	0.75	0.86
5	E	1547	1488	10.01	20.22	0.75	0.86
6	E	1051	1011	6.48	8.56	0.75	0.86
6	E	1051	1011	6.48	8.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.152
Cl2	0.000	0.000	0.670
H3	0.000	1.035	-1.491
H4	0.896	-0.517	-1.491
H5	-0.896	-0.517	-1.491

	C1	Cl2	H3	H4	H5
C1		1.8222	1.0889	1.0889	1.0889
Cl2	1.8222		2.3961	2.3961	2.3961
H3	1.0889	2.3961		1.7925	1.7925
H4	1.0889	2.3961	1.7925		1.7925
H5	1.0889	2.3961	1.7925	1.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.127	Cl2	C1	H4	108.127
Cl2	C1	H5	108.127	H3	C1	H4	110.782
H3	C1	H5	110.782	H4	C1	H5	110.782

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

using model chemistry: B3LYP/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	-0.647
2	Cl	-0.080
3	H	0.243
4	H	0.243
5	H	0.243

	x	y	z	Total
	0.000	0.000	-2.122	2.122
CHELPG
AIM
ESP

<r²>	37.493
(<r²>)^1/2	6.123

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

using model chemistry: B3LYP/3-21G*

States and conformations

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