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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²A₁

	hartrees
Energy at 0K	-2599.240555
Energy at 298.15K	-2599.244306
HF Energy	-2599.032792
Nuclear repulsion energy	79.672963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	2997	5.78
2	A'	1474	1371	28.75
3	A'	713	664	17.70
4	A'	221	206	76.96
5	A"	3370	3136	0.21
6	A"	977	909	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.508	0.000
Br2	-0.005	-0.373	0.000
H3	0.093	2.010	0.950
H4	0.093	2.010	-0.950

	C1	Br2	H3	H4
C1		1.8810	1.0789	1.0789
Br2	1.8810		2.5673	2.5673
H3	1.0789	2.5673		1.9000
H4	1.0789	2.5673	1.9000

All results from a given calculation for CH₂Br (bromomethyl radical)

using model chemistry: CID/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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	hartrees
Energy at 0K	-2599.240542
Energy at 298.15K
HF Energy	-2599.032784
Nuclear repulsion energy	79.697461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3001	5.23
2	A₁	1472	1370	29.70
3	A₁	714	664	17.03
4	B₁	159i	148i	83.97
5	B₂	3377	3142	0.10
6	B₂	973	906	1.92

Atom	y (Å)	z (Å)
C1	0.000	-1.507
Br2	0.000	0.373
H3	0.952	-2.014
H4	-0.952	-2.014

	C1	Br2	H3	H4
C1		1.8798	1.0784	1.0784
Br2	1.8798		2.5696	2.5696
H3	1.0784	2.5696		1.9036
H4	1.0784	2.5696	1.9036

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.733		Br2	C1	H4	117.733
H3	C1	H4	123.412

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.045		Br2	C1	H4	118.045
H3	C1	H4	123.910

All results from a given calculation for CH2Br (bromomethyl radical)

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Br (bromomethyl radical)