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	hartrees
Energy at 0K	-499.104541
Energy at 298.15K	-499.107547
HF Energy	-499.104541
Nuclear repulsion energy	51.428848

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	3224	2920	29.93	105.78	0.01	0.02
2	A₁	1503	1361	24.99	0.39	0.53	0.69
3	A₁	776	702	45.04	19.98	0.27	0.42
4	E	3330	3015	7.50	58.68	0.75	0.86
4	E	3330	3015	7.50	58.68	0.75	0.86
5	E	1602	1451	4.55	10.89	0.75	0.86
5	E	1602	1451	4.55	10.89	0.75	0.86
6	E	1115	1009	1.99	3.76	0.75	0.86
6	E	1115	1009	1.99	3.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.128
Cl2	0.000	0.000	0.657
H3	0.000	1.024	-1.466
H4	0.887	-0.512	-1.466
H5	-0.887	-0.512	-1.466

	C1	Cl2	H3	H4	H5
C1		1.7842	1.0785	1.0785	1.0785
Cl2	1.7842		2.3570	2.3570	2.3570
H3	1.0785	2.3570		1.7735	1.7735
H4	1.0785	2.3570	1.7735		1.7735
H5	1.0785	2.3570	1.7735	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.308	Cl2	C1	H4	108.308
Cl2	C1	H5	108.308	H3	C1	H4	110.609
H3	C1	H5	110.609	H4	C1	H5	110.609

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

using model chemistry: HF/6-31G(2df,p)

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	-0.376
2	Cl	-0.176
3	H	0.184
4	H	0.184
5	H	0.184

	x	y	z	Total
	0.000	0.000	-2.156	2.156
CHELPG
AIM
ESP

<r²>	36.579
(<r²>)^1/2	6.048

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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