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	hartrees
Energy at 0K	-499.901753
Energy at 298.15K	-499.904687
HF Energy	-499.901753
Nuclear repulsion energy	51.074961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2997	2997	22.95
2	A₁	1326	1326	9.03
3	A₁	717	717	22.03
4	E	3094	3094	5.64
4	E	3094	3094	5.64
5	E	1430	1430	6.12
5	E	1430	1430	6.12
6	E	993	993	3.34
6	E	993	993	3.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.131
Cl2	0.000	0.000	0.660
H3	0.000	1.037	-1.479
H4	0.898	-0.519	-1.479
H5	-0.898	-0.519	-1.479

	C1	Cl2	H3	H4	H5
C1		1.7913	1.0941	1.0941	1.0941
Cl2	1.7913		2.3773	2.3773	2.3773
H3	1.0941	2.3773		1.7967	1.7967
H4	1.0941	2.3773	1.7967		1.7967
H5	1.0941	2.3773	1.7967	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.532	Cl2	C1	H4	108.532
Cl2	C1	H5	108.532	H3	C1	H4	110.393
H3	C1	H5	110.393	H4	C1	H5	110.393

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

using model chemistry: PBEPBEultrafine/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	-0.315
2	Cl	-0.144
3	H	0.153
4	H	0.153
5	H	0.153

	x	y	z	Total
	0.000	0.000	-1.861	1.861
CHELPG
AIM
ESP

<r²>	36.924
(<r²>)^1/2	6.077

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

using model chemistry: PBEPBEultrafine/cc-pCVTZ

States and conformations

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