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	hartrees
Energy at 0K	-499.895879
Energy at 298.15K	-499.898808
HF Energy	-499.895879
Nuclear repulsion energy	50.986421

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	3002	2982	22.90	146.03	0.00	0.00
2	A₁	1326	1316	9.47	1.87	0.29	0.45
3	A₁	713	708	22.66	11.13	0.25	0.40
4	E	3099	3078	5.55	57.51	0.75	0.86
4	E	3099	3078	5.55	57.51	0.75	0.86
5	E	1430	1420	6.05	8.01	0.75	0.86
5	E	1430	1420	6.05	8.01	0.75	0.86
6	E	993	986	3.28	2.95	0.75	0.86
6	E	993	986	3.28	2.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.134
Cl2	0.000	0.000	0.662
H3	0.000	1.038	-1.480
H4	0.899	-0.519	-1.480
H5	-0.899	-0.519	-1.480

	C1	Cl2	H3	H4	H5
C1		1.7960	1.0938	1.0938	1.0938
Cl2	1.7960		2.3798	2.3798	2.3798
H3	1.0938	2.3798		1.7974	1.7974
H4	1.0938	2.3798	1.7974		1.7974
H5	1.0938	2.3798	1.7974	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.423	Cl2	C1	H4	108.423
Cl2	C1	H5	108.423	H3	C1	H4	110.499
H3	C1	H5	110.499	H4	C1	H5	110.499

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

using model chemistry: PBEPBE/cc-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	-0.214
2	Cl	-0.156
3	H	0.124
4	H	0.124
5	H	0.124

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

<r²>	37.025
(<r²>)^1/2	6.085

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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