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	hartrees
Energy at 0K	-499.903215
Energy at 298.15K
HF Energy	-499.903215
Nuclear repulsion energy	51.066644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2998	2998	23.35
2	A₁	1324	1324	8.50
3	A₁	714	714	22.28
4	E	3096	3096	3.82
4	E	3096	3096	3.82
5	E	1429	1429	6.13
5	E	1429	1429	6.13
6	E	993	993	2.61
6	E	993	993	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.132
Cl2	0.000	0.000	0.660
H3	0.000	1.038	-1.478
H4	0.899	-0.519	-1.478
H5	-0.899	-0.519	-1.478

	C1	Cl2	H3	H4	H5
C1		1.7920	1.0939	1.0939	1.0939
Cl2	1.7920		2.3766	2.3766	2.3766
H3	1.0939	2.3766		1.7974	1.7974
H4	1.0939	2.3766	1.7974		1.7974
H5	1.0939	2.3766	1.7974	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.443	Cl2	C1	H4	108.443
Cl2	C1	H5	108.443	H3	C1	H4	110.479
H3	C1	H5	110.479	H4	C1	H5	110.479

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

using model chemistry: PBEPBEultrafine/aug-cc-pCVTZ

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	-0.860
2	Cl	-0.172
3	H	0.344
4	H	0.344
5	H	0.344

	x	y	z	Total
	0.000	0.000	-1.887	1.887
CHELPG
AIM
ESP

<r²>	37.057
(<r²>)^1/2	6.087

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

using model chemistry: PBEPBEultrafine/aug-cc-pCVTZ

States and conformations

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