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	hartrees
Energy at 0K	-500.061984
Energy at 298.15K	-500.064895
HF Energy	-500.061984
Nuclear repulsion energy	50.342247

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	3011	2988	22.03	115.65	0.01	0.01
2	A₁	1354	1344	20.04	5.66	0.46	0.63
3	A₁	674	669	27.24	13.36	0.32	0.48
4	E	3113	3089	8.66	59.42	0.75	0.86
4	E	3113	3089	8.66	59.41	0.75	0.86
5	E	1457	1446	5.11	16.79	0.75	0.86
5	E	1457	1446	5.11	16.79	0.75	0.86
6	E	1001	994	3.95	8.59	0.75	0.86
6	E	1001	994	3.95	8.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.154
Cl2	0.000	0.000	0.672
H3	0.000	1.041	-1.498
H4	0.901	-0.520	-1.498
H5	-0.901	-0.520	-1.498

	C1	Cl2	H3	H4	H5
C1		1.8262	1.0960	1.0960	1.0960
Cl2	1.8262		2.4064	2.4064	2.4064
H3	1.0960	2.4064		1.8028	1.8028
H4	1.0960	2.4064	1.8028		1.8028
H5	1.0960	2.4064	1.8028	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.260	Cl2	C1	H4	108.260
Cl2	C1	H5	108.260	H3	C1	H4	110.655
H3	C1	H5	110.655	H4	C1	H5	110.655

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

using model chemistry: BLYP/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	-0.366
2	Cl	-0.095
3	H	0.154
4	H	0.154
5	H	0.154

	x	y	z	Total
	0.000	0.000	-2.057	2.057
CHELPG
AIM
ESP

<r²>	37.617
(<r²>)^1/2	6.133

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

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

States and conformations

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