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	hartrees
Energy at 0K	-499.878201
Energy at 298.15K	-499.881135
HF Energy	-499.878201
Nuclear repulsion energy	50.847919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3008	2977	28.70	123.96	0.00	0.01
2	A₁	1361	1347	13.00	4.80	0.53	0.69
3	A₁	708	700	26.29	11.63	0.32	0.48
4	E	3109	3076	9.11	62.25	0.75	0.86
4	E	3109	3076	9.11	62.25	0.75	0.86
5	E	1449	1434	7.00	13.04	0.75	0.86
5	E	1449	1434	7.00	13.04	0.75	0.86
6	E	1015	1005	8.40	5.88	0.75	0.86
6	E	1015	1005	8.41	5.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.138
Cl2	0.000	0.000	0.664
H3	0.000	1.038	-1.486
H4	0.899	-0.519	-1.486
H5	-0.899	-0.519	-1.486

	C1	Cl2	H3	H4	H5
C1		1.8013	1.0953	1.0953	1.0953
Cl2	1.8013		2.3876	2.3876	2.3876
H3	1.0953	2.3876		1.7984	1.7984
H4	1.0953	2.3876	1.7984		1.7984
H5	1.0953	2.3876	1.7984	1.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.569	Cl2	C1	H4	108.569
Cl2	C1	H5	108.569	H3	C1	H4	110.358
H3	C1	H5	110.358	H4	C1	H5	110.358

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.701
2	Cl	-0.094
3	H	0.265
4	H	0.265
5	H	0.265

	x	y	z	Total
	0.000	0.000	-2.063	2.063
CHELPG
AIM
ESP

<r²>	37.394
(<r²>)^1/2	6.115

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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