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	hartrees
Energy at 0K	-497.805438
Energy at 298.15K	-497.808377
HF Energy	-497.805438
Nuclear repulsion energy	50.534887

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	3087	2981	17.52	105.38	0.01	0.01
2	A₁	1428	1379	9.27	4.72	0.52	0.68
3	A₁	676	653	29.08	15.04	0.32	0.49
4	E	3185	3076	6.37	57.57	0.75	0.86
4	E	3185	3076	6.37	57.57	0.75	0.86
5	E	1549	1496	9.34	19.98	0.75	0.86
5	E	1549	1496	9.34	19.98	0.75	0.86
6	E	1051	1015	6.25	8.89	0.75	0.86
6	E	1051	1015	6.25	8.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.152
Cl2	0.000	0.000	0.669
H3	0.000	1.037	-1.488
H4	0.898	-0.519	-1.488
H5	-0.898	-0.519	-1.488

	C1	Cl2	H3	H4	H5
C1		1.8210	1.0904	1.0904	1.0904
Cl2	1.8210		2.3938	2.3938	2.3938
H3	1.0904	2.3938		1.7964	1.7964
H4	1.0904	2.3938	1.7964		1.7964
H5	1.0904	2.3938	1.7964	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	107.970	Cl2	C1	H4	107.970
Cl2	C1	H5	107.970	H3	C1	H4	110.930
H3	C1	H5	110.930	H4	C1	H5	110.930

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

using model chemistry: TPSSh/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	-0.685
2	Cl	-0.080
3	H	0.255
4	H	0.255
5	H	0.255

	x	y	z	Total
	0.000	0.000	-2.158	2.158
CHELPG
AIM
ESP

<r²>	37.459
(<r²>)^1/2	6.120

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

using model chemistry: TPSSh/3-21G*

States and conformations

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