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	hartrees
Energy at 0K	-500.146515
Energy at 298.15K	-500.149463
HF Energy	-500.146515
Nuclear repulsion energy	50.861662

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	3079	2975	28.65	118.84	0.01	0.01
2	A₁	1405	1358	16.90	2.67	0.58	0.73
3	A₁	707	683	30.71	15.45	0.33	0.49
4	E	3177	3070	9.53	62.06	0.75	0.86
4	E	3177	3070	9.53	62.06	0.75	0.86
5	E	1497	1447	6.57	12.58	0.75	0.86
5	E	1497	1447	6.57	12.58	0.75	0.86
6	E	1043	1008	7.21	5.69	0.75	0.86
6	E	1043	1008	7.21	5.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.142
Cl2	0.000	0.000	0.665
H3	0.000	1.031	-1.484
H4	0.893	-0.516	-1.484
H5	-0.893	-0.516	-1.484

	C1	Cl2	H3	H4	H5
C1		1.8063	1.0867	1.0867	1.0867
Cl2	1.8063		2.3830	2.3830	2.3830
H3	1.0867	2.3830		1.7866	1.7866
H4	1.0867	2.3830	1.7866		1.7866
H5	1.0867	2.3830	1.7866	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.340	Cl2	C1	H4	108.340
Cl2	C1	H5	108.340	H3	C1	H4	110.578
H3	C1	H5	110.578	H4	C1	H5	110.578

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.661
2	Cl	-0.110
3	H	0.257
4	H	0.257
5	H	0.257

	x	y	z	Total
	0.000	0.000	-2.145	2.145
CHELPG
AIM
ESP

<r²>	37.422
(<r²>)^1/2	6.117

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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