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	hartrees
Energy at 0K	-499.814305
Energy at 298.15K	-499.817229
HF Energy	-499.768157
Nuclear repulsion energy	49.466301

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	3135	3135	15.65	112.51	0.01	0.03
2	A₁	1422	1422	15.59	1.62	0.63	0.77
3	A₁	654	654	28.77	23.90	0.34	0.51
4	E	3259	3259	5.61	57.13	0.75	0.86
4	E	3259	3259	5.61	57.13	0.75	0.86
5	E	1537	1537	9.51	19.12	0.75	0.86
5	E	1537	1537	9.51	19.12	0.75	0.86
6	E	1040	1040	4.96	12.20	0.75	0.86
6	E	1040	1040	4.96	12.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.192
Cl2	0.000	0.000	0.688
H3	0.000	1.038	-1.513
H4	0.899	-0.519	-1.513
H5	-0.899	-0.519	-1.513

	C1	Cl2	H3	H4	H5
C1		1.8793	1.0864	1.0864	1.0864
Cl2	1.8793		2.4327	2.4327	2.4327
H3	1.0864	2.4327		1.7977	1.7977
H4	1.0864	2.4327	1.7977		1.7977
H5	1.0864	2.4327	1.7977	1.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	107.181	Cl2	C1	H4	107.181
Cl2	C1	H5	107.181	H3	C1	H4	111.661
H3	C1	H5	111.661	H4	C1	H5	111.661

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

using model chemistry: B2PLYP/6-31G

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	-0.529
2	Cl	-0.072
3	H	0.200
4	H	0.200
5	H	0.200

	x	y	z	Total
	0.000	0.000	-2.486	2.486
CHELPG
AIM
ESP

<r²>	38.808
(<r²>)^1/2	6.230

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

using model chemistry: B2PLYP/6-31G

States and conformations

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