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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-499.417770
Energy at 298.15K
HF Energy	-499.417770
Nuclear repulsion energy	45.253789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3205	3205	9.34	102.09	0.14	0.25
2	A'	1439	1439	10.38	2.64	0.74	0.85
3	A'	847	847	46.00	6.09	0.34	0.51
4	A'	356	356	74.05	0.72	0.01	0.03
5	A"	3356	3356	0.20	50.43	0.75	0.86
6	A"	1027	1027	0.92	4.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.124	0.000
Cl2	-0.013	-0.586	0.000
H3	0.146	1.609	0.949
H4	0.146	1.609	-0.949

	C1	Cl2	H3	H4
C1		1.7095	1.0774	1.0774
Cl2	1.7095		2.3966	2.3966
H3	1.0774	2.3966		1.8971
H4	1.0774	2.3966	1.8971

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: M06-2X/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-499.417685
Energy at 298.15K
HF Energy	-499.417685
Nuclear repulsion energy	45.297266

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	3215	3215	7.27	100.79	0.15	0.26
2	A₁	1436	1436	11.06
3	A₁	851	851	43.67
4	B₁	253i	253i	90.44
5	B₂	3371	3371	0.00
6	B₂	1016	1016	0.95

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.586
H3	0.954	-1.619
H4	-0.954	-1.619

	C1	Cl2	H3	H4
C1		1.7064	1.0764	1.0764
Cl2	1.7064		2.4028	2.4028
H3	1.0764	2.4028		1.9074
H4	1.0764	2.4028	1.9074

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.789		Br2	C1	H4	116.789
H3	C1	H4	123.378

Number	Element	Mulliken
1	C	-0.529
2	Cl	-0.015
3	H	0.272
4	H	0.272

	x	y	z	Total
	0.306	1.300	0.000	1.335
CHELPG
AIM
ESP

	x	y	z
x	1.694	0.054	0.000
y	0.054	4.507	0.000
z	0.000	0.000	2.276

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: M06-2X/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)