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	hartrees
Energy at 0K	-500.141972
Energy at 298.15K	-500.144916
HF Energy	-500.141972
Nuclear repulsion energy	50.758580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	2970	21.47
2	A₁	1349	1311	12.46
3	A₁	719	699	27.42
4	E	3173	3083	2.69
4	E	3173	3083	2.69
5	E	1452	1411	5.16
5	E	1452	1411	5.16
6	E	1009	980	2.02
6	E	1009	980	2.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.142
Cl2	0.000	0.000	0.665
H3	0.000	1.042	-1.482
H4	0.902	-0.521	-1.482
H5	-0.902	-0.521	-1.482

	C1	Cl2	H3	H4	H5
C1		1.8066	1.0960	1.0960	1.0960
Cl2	1.8066		2.3860	2.3860	2.3860
H3	1.0960	2.3860		1.8048	1.8048
H4	1.0960	2.3860	1.8048		1.8048
H5	1.0960	2.3860	1.8048	1.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.063	Cl2	C1	H4	108.063
Cl2	C1	H5	108.063	H3	C1	H4	110.842
H3	C1	H5	110.842	H4	C1	H5	110.842

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

using model chemistry: B3LYP/Sadlej_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	2.234
2	Cl	-0.319
3	H	-0.638
4	H	-0.638
5	H	-0.638

	x	y	z	Total
	0.000	0.000	-1.993	1.993
CHELPG
AIM
ESP

<r²>	37.391
(<r²>)^1/2	6.115

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

using model chemistry: B3LYP/Sadlej_pVTZ

States and conformations

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