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	hartrees
Energy at 0K	-500.167471
Energy at 298.15K	-500.170421
HF Energy	-500.167471
Nuclear repulsion energy	51.084474

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	2961	23.93	156.82	0.00	0.00
2	A₁	1377	1329	13.05	0.01	0.68	0.81
3	A₁	716	691	28.39	15.74	0.15	0.27
4	E	3167	3057	5.10	54.15	0.75	0.86
4	E	3167	3057	5.11	54.16	0.75	0.86
5	E	1493	1441	5.31	3.99	0.75	0.86
5	E	1493	1441	5.31	3.99	0.75	0.86
6	E	1026	991	1.75	0.62	0.75	0.86
6	E	1026	991	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		1.7969	1.0861	1.0861	1.0861
Cl2	1.7969		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	108.015	Cl2	C1	H4	108.015
Cl2	C1	H5	108.015	H3	C1	H4	110.888
H3	C1	H5	110.888	H4	C1	H5	110.888

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

using model chemistry: TPSSh/aug-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	-0.232
2	Cl	-0.250
3	H	0.161
4	H	0.161
5	H	0.161

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

<r²>	36.933
(<r²>)^1/2	6.077

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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