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	hartrees
Energy at 0K	-499.903213
Energy at 298.15K
HF Energy	-499.903213
Nuclear repulsion energy	51.063979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2999	2999	23.35
2	A₁	1324	1324	8.48
3	A₁	713	713	22.29
4	E	3097	3097	3.82
4	E	3097	3097	3.82
5	E	1429	1429	6.13
5	E	1429	1429	6.13
6	E	993	993	2.62
6	E	993	993	2.62

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		1.7921	1.0939	1.0939	1.0939
Cl2	1.7921		2.3767	2.3767	2.3767
H3	1.0939	2.3767		1.7974	1.7974
H4	1.0939	2.3767	1.7974		1.7974
H5	1.0939	2.3767	1.7974	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.440	Cl2	C1	H4	108.440
Cl2	C1	H5	108.440	H3	C1	H4	110.482
H3	C1	H5	110.482	H4	C1	H5	110.482

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

using model chemistry: PBEPBE/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	-1.888	1.888
CHELPG
AIM
ESP

	x	y	z
x	4.040	0.000	0.000
y	0.000	4.040	-0.000
z	0.000	-0.000	5.576

<r²>	37.059
(<r²>)^1/2	6.088

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

using model chemistry: PBEPBE/aug-cc-pCVTZ

States and conformations

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