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	hartrees
Energy at 0K	-500.167619
Energy at 298.15K	-500.170564
HF Energy	-500.167619
Nuclear repulsion energy	51.081799

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	3068	3068	23.85	156.24	0.00	0.00
2	A₁	1376	1376	12.76	0.01	0.13	0.23
3	A₁	716	716	28.42	15.90	0.15	0.26
4	E	3167	3167	5.11	54.35	0.75	0.86
4	E	3167	3167	5.11	54.44	0.75	0.86
5	E	1493	1493	5.27	4.09	0.75	0.86
5	E	1493	1493	5.27	4.14	0.75	0.86
6	E	1026	1026	1.75	0.64	0.75	0.86
6	E	1026	1026	1.75	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.136
Cl2	0.000	0.000	0.661
H3	0.000	1.033	-1.472
H4	0.894	-0.516	-1.472
H5	-0.894	-0.516	-1.472

	C1	Cl2	H3	H4	H5
C1		1.7971	1.0861	1.0861	1.0861
Cl2	1.7971		2.3697	2.3697	2.3697
H3	1.0861	2.3697		1.7890	1.7890
H4	1.0861	2.3697	1.7890		1.7890
H5	1.0861	2.3697	1.7890	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.006	Cl2	C1	H4	108.006
Cl2	C1	H5	108.006	H3	C1	H4	110.896
H3	C1	H5	110.896	H4	C1	H5	110.896

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

using model chemistry: TPSSh/daug-cc-pVTZ

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	0.067
2	Cl	-0.652
3	H	0.195
4	H	0.195
5	H	0.195

	x	y	z	Total
	0.000	0.000	-1.989	1.989
CHELPG
AIM
ESP

<r²>	36.935
(<r²>)^1/2	6.077

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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