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

	hartrees
Energy at 0K	-496.394247
Energy at 298.15K
HF Energy	-496.163982
Nuclear repulsion energy	44.827520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3051	5.20
2	A'	1482	1418	13.86
3	A'	803	768	32.46
4	A'	37	35	90.45
5	A"	3337	3191	0.54
6	A"	1034	989	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.133	0.000
Cl2	-0.000	-0.593	0.000
H3	0.000	1.641	0.954
H4	0.000	1.641	-0.954

	C1	Cl2	H3	H4
C1		1.7261	1.0811	1.0811
Cl2	1.7261		2.4292	2.4292
H3	1.0811	2.4292		1.9089
H4	1.0811	2.4292	1.9089

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

using model chemistry: CCD/3-21G*

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3051	5.17
2	A₁	1482	1417	13.92
3	A₁	801	766	32.50
4	B₁	26	25	90.46
5	B₂	3336	3191	0.53
6	B₂	1034	989	0.23

Atom	y (Å)	z (Å)
C1	0.000	-1.134
Cl2	0.000	0.593
H3	0.955	-1.641
H4	-0.955	-1.641

	C1	Cl2	H3	H4
C1		1.7269	1.0812	1.0812
Cl2	1.7269		2.4297	2.4297
H3	1.0812	2.4297		1.9094
H4	1.0812	2.4297	1.9094

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.013		Br2	C1	H4	118.013
H3	C1	H4	123.975

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.991		Br2	C1	H4	117.991
H3	C1	H4	124.018

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

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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