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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	-2611.891633
Energy at 298.15K
HF Energy	-2611.458035
Nuclear repulsion energy	81.660934

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.466	0.000
Br2	0.000	-0.364	0.000
H3	-0.001	1.969	0.943
H4	-0.001	1.969	-0.943

	C1	Br2	H3	H4
C1		1.8303	1.0683	1.0683
Br2	1.8303		2.5161	2.5161
H3	1.0683	2.5161		1.8854
H4	1.0683	2.5161	1.8854

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.060		Br2	C1	H4	118.060
H3	C1	H4	123.880

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

using model chemistry: MP2=FULL/cc-pVTZ

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)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3265	3100	4.83	113.11	0.10	0.18
2	A₁	1439	1367	18.03	0.78	0.64	0.78
3	A₁	750	712	17.56	5.91	0.16	0.27
4	B₁	184	174	68.01	0.05	0.75	0.86
5	B₂	3399	3227	1.85	49.30	0.75	0.86
6	B₂	962	913	1.13	2.12	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.466
Br2	0.000	0.364
H3	0.943	-1.968
H4	-0.943	-1.968

	C1	Br2	H3	H4
C1		1.8299	1.0683	1.0683
Br2	1.8299		2.5154	2.5154
H3	1.0683	2.5154		1.8858
H4	1.0683	2.5154	1.8858

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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