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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	-2598.937259
Energy at 298.15K	-2598.940666
HF Energy	-2598.814599
Nuclear repulsion energy	77.872266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3002	4.25
2	A'	1440	1341	36.15
3	A'	651	607	14.98
4	A'	41	38	104.97
5	A"	3379	3148	0.55
6	A"	913	850	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	1.549	0.000
Br2	-0.001	-0.383	0.000
H3	0.018	2.051	0.954
H4	0.018	2.051	-0.954

	C1	Br2	H3	H4
C1		1.9314	1.0785	1.0785
Br2	1.9314		2.6142	2.6142
H3	1.0785	2.6142		1.9083
H4	1.0785	2.6142	1.9083

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3003	4.24
2	A₁	1440	1341	36.20
3	A₁	651	607	14.96
4	B₁	34i	32i	105.35
5	B₂	3379	3148	0.54
6	B₂	912	850	1.49

Atom	y (Å)	z (Å)
C1	0.000	-1.549
Br2	0.000	0.383
H3	0.954	-2.051
H4	-0.954	-2.051

	C1	Br2	H3	H4
C1		1.9313	1.0785	1.0785
Br2	1.9313		2.6142	2.6142
H3	1.0785	2.6142		1.9085
H4	1.0785	2.6142	1.9085

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.764		Br2	C1	H4	117.764
H3	C1	H4	124.429

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.772		Br2	C1	H4	117.772
H3	C1	H4	124.456

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)