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	hartrees
Energy at 0K	-500.082529
Energy at 298.15K	-500.085437
HF Energy	-500.082529
Nuclear repulsion energy	50.279895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2987	2987	22.66
2	A₁	1307	1307	17.73
3	A₁	674	674	26.24
4	E	3093	3093	7.23
4	E	3093	3093	7.23
5	E	1410	1410	5.00
5	E	1410	1410	5.00
6	E	975	975	3.25
6	E	975	975	3.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.153
Cl2	0.000	0.000	0.672
H3	0.000	1.048	-1.499
H4	0.908	-0.524	-1.499
H5	-0.908	-0.524	-1.499

	C1	Cl2	H3	H4	H5
C1		1.8248	1.1039	1.1039	1.1039
Cl2	1.8248		2.4102	2.4102	2.4102
H3	1.1039	2.4102		1.8160	1.8160
H4	1.1039	2.4102	1.8160		1.8160
H5	1.1039	2.4102	1.8160	1.8160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.231	Cl2	C1	H4	108.231
Cl2	C1	H5	108.231	H3	C1	H4	110.682
H3	C1	H5	110.682	H4	C1	H5	110.682

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

using model chemistry: BLYP/cc-pCVDZ

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	-0.025
2	Cl	-0.157
3	H	0.061
4	H	0.061
5	H	0.061

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

<r²>	37.649
(<r²>)^1/2	6.136

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

using model chemistry: BLYP/cc-pCVDZ

States and conformations

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