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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	-2609.112260
Energy at 298.15K	-2609.116158
HF Energy	-2608.866596
Nuclear repulsion energy	79.891667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3058	6.47
2	A'	1429	1361	23.46
3	A'	690	657	17.89
4	A'	357	340	62.99
5	A"	3359	3199	0.07
6	A"	953	907	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.504	0.000
Br2	-0.007	-0.372	0.000
H3	0.153	1.994	0.951
H4	0.153	1.994	-0.951

	C1	Br2	H3	H4
C1		1.8756	1.0822	1.0822
Br2	1.8756		2.5551	2.5551
H3	1.0822	2.5551		1.9025
H4	1.0822	2.5551	1.9025

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

using model chemistry: QCISD/6-31G*

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	-2609.112167
Energy at 298.15K
HF Energy	-2608.866330
Nuclear repulsion energy	79.968429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3067	4.77
2	A₁	1427	1359	25.04
3	A₁	693	660	16.09
4	B₁	260i	248i	77.56
5	B₂	3373	3212	0.01
6	B₂	943	898	1.23

Atom	y (Å)	z (Å)
C1	0.000	-1.500
Br2	0.000	0.372
H3	0.956	-2.005
H4	-0.956	-2.005

	C1	Br2	H3	H4
C1		1.8721	1.0812	1.0812
Br2	1.8721		2.5620	2.5620
H3	1.0812	2.5620		1.9122
H4	1.0812	2.5620	1.9122

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.947		Br2	C1	H4	116.947
H3	C1	H4	123.047

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.835		Br2	C1	H4	117.835
H3	C1	H4	124.330

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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