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

	hartrees
Energy at 0K	-2609.371940
Energy at 298.15K	-2609.375455
HF Energy	-2609.053554
Nuclear repulsion energy	81.329138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3076	2.77
2	A'	1433	1358	18.35
3	A'	754	714	13.68
4	A'	68	64	59.93
5	A"	3396	3217	1.01
6	A"	959	908	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	1.470	0.000
Br2	-0.001	-0.365	0.000
H3	0.028	1.984	0.946
H4	0.028	1.984	-0.946

	C1	Br2	H3	H4
C1		1.8359	1.0768	1.0768
Br2	1.8359		2.5331	2.5331
H3	1.0768	2.5331		1.8917
H4	1.0768	2.5331	1.8917

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

using model chemistry: CCD/6-31G(2df,p)

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	3248	3077	2.73
2	A₁	1434	1358	18.35
3	A₁	755	715	13.61
4	B₁	35i	33i	60.29
5	B₂	3397	3217	1.02
6	B₂	959	908	0.63

Atom	y (Å)	z (Å)
C1	0.000	-1.470
Br2	0.000	0.365
H3	0.946	-1.984
H4	-0.946	-1.984

	C1	Br2	H3	H4
C1		1.8353	1.0768	1.0768
Br2	1.8353		2.5331	2.5331
H3	1.0768	2.5331		1.8917
H4	1.0768	2.5331	1.8917

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.499		Br2	C1	H4	118.499
H3	C1	H4	122.900

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.546		Br2	C1	H4	118.546
H3	C1	H4	122.909

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

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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