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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	-2611.601911
Energy at 298.15K	-2611.605729
HF Energy	-2611.356423
Nuclear repulsion energy	80.421633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	2985	7.61
2	A'	1445	1337	21.32
3	A'	719	665	17.79
4	A'	269	249	77.70
5	A"	3377	3125	0.06
6	A"	971	899	2.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.492	0.000
Br2	-0.006	-0.369	0.000
H3	0.113	1.990	0.948
H4	0.113	1.990	-0.948

	C1	Br2	H3	H4
C1		1.8614	1.0776	1.0776
Br2	1.8614		2.5460	2.5460
H3	1.0776	2.5460		1.8960
H4	1.0776	2.5460	1.8960

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

using model chemistry: CISD/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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	hartrees
Energy at 0K	-2611.601881
Energy at 298.15K
HF Energy	-2611.356263
Nuclear repulsion energy	80.467835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	2989	6.74
2	A₁	1444	1336	22.07
3	A₁	721	667	16.80
4	B₁	196i	181i	86.87
5	B₂	3385	3132	0.00
6	B₂	967	894	2.19

Atom	y (Å)	z (Å)
C1	0.000	-1.490
Br2	0.000	0.369
H3	0.951	-1.996
H4	-0.951	-1.996

	C1	Br2	H3	H4
C1		1.8594	1.0770	1.0770
Br2	1.8594		2.5494	2.5494
H3	1.0770	2.5494		1.9016
H4	1.0770	2.5494	1.9016

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.553		Br2	C1	H4	117.553
H3	C1	H4	123.214

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.021		Br2	C1	H4	118.021
H3	C1	H4	123.957

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

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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