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	hartrees
Energy at 0K	-500.165806
Energy at 298.15K	-500.168752
HF Energy	-500.165806
Nuclear repulsion energy	50.999638

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	3073	2973	23.19	154.70	0.00	0.00
2	A₁	1375	1331	11.72	0.00	0.05	0.10
3	A₁	708	685	27.10	16.75	0.16	0.28
4	E	3168	3065	3.93	53.23	0.75	0.86
4	E	3168	3065	3.92	53.19	0.75	0.86
5	E	1483	1435	6.08	3.87	0.75	0.86
5	E	1483	1435	6.08	3.87	0.75	0.86
6	E	1026	993	2.06	0.56	0.75	0.86
6	E	1026	993	2.06	0.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.139
Cl2	0.000	0.000	0.663
H3	0.000	1.030	-1.477
H4	0.892	-0.515	-1.477
H5	-0.892	-0.515	-1.477

	C1	Cl2	H3	H4	H5
C1		1.8014	1.0844	1.0844	1.0844
Cl2	1.8014		2.3749	2.3749	2.3749
H3	1.0844	2.3749		1.7846	1.7846
H4	1.0844	2.3749	1.7846		1.7846
H5	1.0844	2.3749	1.7846	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.176	Cl2	C1	H4	108.176
Cl2	C1	H5	108.176	H3	C1	H4	110.735
H3	C1	H5	110.735	H4	C1	H5	110.735

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

using model chemistry: B3LYPultrafine/aug-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	-0.511
2	Cl	-0.184
3	H	0.232
4	H	0.232
5	H	0.232

	x	y	z	Total
	0.000	0.000	-1.986	1.986
CHELPG
AIM
ESP

<r²>	37.153
(<r²>)^1/2	6.095

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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