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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	-2608.844596
Energy at 298.15K	-2608.848161
HF Energy	-2608.720726
Nuclear repulsion energy	78.123515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3020	3.90
2	A'	1430	1341	33.05
3	A'	627	588	16.46
4	A'	134	126	103.56
5	A"	3381	3171	0.72
6	A"	935	877	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.543	0.000
Br2	0.000	0.381	0.000
H3	-0.000	-2.042	0.959
H4	-0.000	-2.042	-0.959

	C1	Br2	H3	H4
C1		1.9237	1.0818	1.0818
Br2	1.9237		2.6066	2.6066
H3	1.0818	2.6066		1.9187
H4	1.0818	2.6066	1.9187

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

using model chemistry: CISD/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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3020	3.89
2	A₁	1430	1341	33.10
3	A₁	627	588	16.51
4	B₁	129	121	103.60
5	B₂	3382	3171	0.70
6	B₂	935	877	1.42

	C1	Br2	H3	H4
C1		1.9240	1.0818	1.0818
Br2	1.9240		2.6064	2.6064
H3	1.0818	2.6064		1.9193
H4	1.0818	2.6064	1.9193

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.523		Br2	C1	H4	117.523
H3	C1	H4	124.955

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.487		Br2	C1	H4	117.487
H3	C1	H4	125.026

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

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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