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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	-2613.045230
Energy at 298.15K
HF Energy	-2612.899287
Nuclear repulsion energy	80.990690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3080	4.49
2	A'	1398	1340	18.22
3	A'	715	686	16.58
4	A'	135	130	63.66
5	A"	3352	3215	1.33
6	A"	933	894	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.480	0.000
Br2	-0.000	-0.367	0.000
H3	0.007	1.981	0.948
H4	0.007	1.981	-0.948

	C1	Br2	H3	H4
C1		1.8472	1.0723	1.0723
Br2	1.8472		2.5322	2.5322
H3	1.0723	2.5322		1.8962
H4	1.0723	2.5322	1.8962

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

using model chemistry: B2PLYP=FULLultrafine/aug-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	3211	3080	4.49	125.17	0.07	0.14
2	A₁	1398	1340	18.22	1.12	0.20	0.34
3	A₁	716	686	16.58	10.42	0.09	0.17
4	B₁	134	129	63.69	1.04	0.75	0.86
5	B₂	3352	3215	1.33	52.00	0.75	0.86
6	B₂	932	894	0.81	0.75	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.480
Br2	0.000	0.367
H3	0.948	-1.981
H4	-0.948	-1.981

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.847		Br2	C1	H4	117.847
H3	C1	H4	124.299

Number	Element	Mulliken
1	C	-0.900
2	Br	0.172
3	H	0.364
4	H	0.364

	x	y	z	Total
	0.012	0.972	0.000	0.972
CHELPG
AIM
ESP

	x	y	z
x	4.466	-0.000	0.000
y	-0.000	6.774	-0.001
z	0.000	-0.001	4.605

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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