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	hartrees
Energy at 0K	-500.158421
Energy at 298.15K	-500.161387
HF Energy	-500.158421
Nuclear repulsion energy	51.394167

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	3099	2975	25.71	128.28	0.00	0.01
2	A₁	1394	1339	14.58	3.04	0.52	0.69
3	A₁	748	718	29.74	13.60	0.32	0.49
4	E	3204	3076	6.73	59.90	0.75	0.86
4	E	3204	3076	6.73	59.90	0.75	0.86
5	E	1481	1422	6.36	11.91	0.75	0.86
5	E	1481	1422	6.36	11.91	0.75	0.86
6	E	1039	997	6.70	4.81	0.75	0.86
6	E	1039	997	6.70	4.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.125
Cl2	0.000	0.000	0.656
H3	0.000	1.029	-1.470
H4	0.891	-0.514	-1.470
H5	-0.891	-0.514	-1.470

	C1	Cl2	H3	H4	H5
C1		1.7815	1.0850	1.0850	1.0850
Cl2	1.7815		2.3621	2.3621	2.3621
H3	1.0850	2.3621		1.7818	1.7818
H4	1.0850	2.3621	1.7818		1.7818
H5	1.0850	2.3621	1.7818	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.536	Cl2	C1	H4	108.536
Cl2	C1	H5	108.536	H3	C1	H4	110.390
H3	C1	H5	110.390	H4	C1	H5	110.390

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

using model chemistry: B1B95/6-311G**

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	-0.400
2	Cl	-0.123
3	H	0.174
4	H	0.174
5	H	0.174

	x	y	z	Total
	0.000	0.000	-2.081	2.081
CHELPG
AIM
ESP

<r²>	36.740
(<r²>)^1/2	6.061

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

using model chemistry: B1B95/6-311G**

States and conformations

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