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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	-2612.964909
Energy at 298.15K	-2612.968606
HF Energy	-2612.964909
Nuclear repulsion energy	80.354488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3077	3.68
2	A'	1342	1327	14.14
3	A'	698	690	17.71
4	A'	199	197	95.00
5	A"	3268	3232	0.31
6	A"	907	897	2.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.491	0.000
Br2	0.000	-0.370	0.000
H3	-0.000	1.994	0.961
H4	-0.000	1.994	-0.961

	C1	Br2	H3	H4
C1		1.8610	1.0851	1.0851
Br2	1.8610		2.5521	2.5521
H3	1.0851	2.5521		1.9230
H4	1.0851	2.5521	1.9230

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

using model chemistry: PBEPBE/TZVP

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	3110	3075	3.66	123.24	0.12	0.22
2	A₁	1341	1326	14.10	0.79	0.73	0.84
3	A₁	689	682	17.84	10.04	0.29	0.44
4	B₁	197	195	95.03	0.27	0.75	0.86
5	B₂	3267	3230	0.33	61.03	0.75	0.86
6	B₂	907	896	2.75	2.62	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.492
Br2	0.000	0.370
H3	0.962	-1.994
H4	-0.962	-1.994

	C1	Br2	H3	H4
C1		1.8612	1.0851	1.0851
Br2	1.8612		2.5520	2.5520
H3	1.0851	2.5520		1.9234
H4	1.0851	2.5520	1.9234

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.618		Br2	C1	H4	117.618
H3	C1	H4	124.764

Number	Element	Mulliken
1	C	-0.330
2	Br	-0.010
3	H	0.170
4	H	0.170

	x	y	z	Total
	-0.001	0.844	0.000	0.844
CHELPG
AIM
ESP

<r²>	43.156
(<r²>)^1/2	6.569

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

using model chemistry: PBEPBE/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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