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	hartrees
Energy at 0K	-500.115164
Energy at 298.15K	-500.118116
HF Energy	-500.115164
Nuclear repulsion energy	50.984814

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	3089	2961	23.75	122.07	0.01	0.01
2	A₁	1405	1347	19.64	5.14	0.44	0.62
3	A₁	723	693	30.52	14.02	0.32	0.48
4	E	3196	3064	8.50	63.14	0.75	0.86
4	E	3196	3064	8.50	63.13	0.75	0.86
5	E	1509	1447	5.29	16.40	0.75	0.86
5	E	1509	1447	5.29	16.41	0.75	0.86
6	E	1040	997	3.60	8.07	0.75	0.86
6	E	1040	997	3.60	8.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.137
Cl2	0.000	0.000	0.662
H3	0.000	1.034	-1.479
H4	0.895	-0.517	-1.479
H5	-0.895	-0.517	-1.479

	C1	Cl2	H3	H4	H5
C1		1.7992	1.0889	1.0889	1.0889
Cl2	1.7992		2.3775	2.3775	2.3775
H3	1.0889	2.3775		1.7908	1.7908
H4	1.0889	2.3775	1.7908		1.7908
H5	1.0889	2.3775	1.7908	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.284	Cl2	C1	H4	108.284
Cl2	C1	H5	108.284	H3	C1	H4	110.632
H3	C1	H5	110.632	H4	C1	H5	110.632

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

using model chemistry: TPSSh/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	-0.447
2	Cl	-0.092
3	H	0.180
4	H	0.180
5	H	0.180

	x	y	z	Total
	0.000	0.000	-2.111	2.111
CHELPG
AIM
ESP

<r²>	36.909
(<r²>)^1/2	6.075

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

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

States and conformations

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