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	hartrees
Energy at 0K	-497.752558
Energy at 298.15K	-497.755461
HF Energy	-497.752558
Nuclear repulsion energy	49.970595

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	3019	3000	16.94	101.22	0.01	0.01
2	A₁	1384	1375	10.29	5.50	0.51	0.68
3	A₁	637	633	26.23	13.70	0.32	0.49
4	E	3113	3092	7.19	54.47	0.75	0.86
4	E	3113	3092	7.19	54.47	0.75	0.86
5	E	1509	1500	8.61	20.15	0.75	0.86
5	E	1509	1500	8.61	20.15	0.75	0.86
6	E	1016	1009	6.20	9.40	0.75	0.86
6	E	1016	1009	6.20	9.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.168
Cl2	0.000	0.000	0.678
H3	0.000	1.043	-1.505
H4	0.903	-0.522	-1.505
H5	-0.903	-0.522	-1.505

	C1	Cl2	H3	H4	H5
C1		1.8457	1.0961	1.0961	1.0961
Cl2	1.8457		2.4188	2.4188	2.4188
H3	1.0961	2.4188		1.8068	1.8068
H4	1.0961	2.4188	1.8068		1.8068
H5	1.0961	2.4188	1.8068	1.8068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	107.886	Cl2	C1	H4	107.886
Cl2	C1	H5	107.886	H3	C1	H4	111.009
H3	C1	H5	111.009	H4	C1	H5	111.009

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

using model chemistry: BLYP/3-21G*

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	-0.612
2	Cl	-0.081
3	H	0.231
4	H	0.231
5	H	0.231

	x	y	z	Total
	0.000	0.000	-2.097	2.097
CHELPG
AIM
ESP

<r²>	38.056
(<r²>)^1/2	6.169

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

using model chemistry: BLYP/3-21G*

States and conformations

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