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	hartrees
Energy at 0K	-500.168386
Energy at 298.15K	-500.171405
HF Energy	-500.168386
Nuclear repulsion energy	51.175021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3066	24.17
2	A₁	1379	1379	12.80
3	A₁	718	718	27.78
4	E	3164	3164	5.18
4	E	3164	3164	5.19
5	E	1493	1493	5.31
5	E	1493	1493	5.30
6	E	1028	1028	1.82
6	E	1028	1028	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.133
Cl2	0.000	0.000	0.659
H3	0.000	1.032	-1.471
H4	0.894	-0.516	-1.471
H5	-0.894	-0.516	-1.471

	C1	Cl2	H3	H4	H5
C1		1.7922	1.0863	1.0863	1.0863
Cl2	1.7922		2.3670	2.3670	2.3670
H3	1.0863	2.3670		1.7883	1.7883
H4	1.0863	2.3670	1.7883		1.7883
H5	1.0863	2.3670	1.7883	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.112	Cl2	C1	H4	108.112
Cl2	C1	H5	108.112	H3	C1	H4	110.796
H3	C1	H5	110.796	H4	C1	H5	110.796

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

using model chemistry: TPSSh/aug-cc-pV(T+d)Z

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	-0.205
2	Cl	-0.270
3	H	0.158
4	H	0.158
5	H	0.158

	x	y	z	Total
	0.000	0.000	-1.970	1.970
CHELPG
AIM
ESP

	x	y	z
x	3.913	0.000	0.000
y	0.000	3.914	-0.000
z	0.000	-0.000	5.425

<r²>	36.840
(<r²>)^1/2	6.070

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

using model chemistry: TPSSh/aug-cc-pV(T+d)Z

States and conformations

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