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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	-2610.333781
Energy at 298.15K	-2610.337518
HF Energy	-2610.333781
Nuclear repulsion energy	78.803343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3113	2.87
2	A'	1367	1348	18.29
3	A'	646	637	22.51
4	A'	247	244	139.81
5	A"	3327	3281	0.58
6	A"	914	901	2.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.526	0.000
Br2	0.000	-0.377	0.000
H3	-0.002	2.024	0.966
H4	-0.002	2.024	-0.966

	C1	Br2	H3	H4
C1		1.9037	1.0864	1.0864
Br2	1.9037		2.5884	2.5884
H3	1.0864	2.5884		1.9314
H4	1.0864	2.5884	1.9314

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

using model chemistry: PBEPBE/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2610.333796
Energy at 298.15K
HF Energy	-2610.333796
Nuclear repulsion energy	78.764777

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	3156	3112	2.82	115.25	0.12	0.21
2	A₁	1365	1346	18.37	1.81	0.63	0.78
3	A₁	646	637	22.63	10.47	0.36	0.52
4	B₁	241	238	139.96	0.04	0.75	0.86
5	B₂	3327	3281	0.52	57.36	0.75	0.86
6	B₂	913	900	2.88	9.56	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.528
Br2	0.000	0.377
H3	0.966	-2.024
H4	-0.966	-2.024

	C1	Br2	H3	H4
C1		1.9050	1.0864	1.0864
Br2	1.9050		2.5883	2.5883
H3	1.0864	2.5883		1.9329
H4	1.0864	2.5883	1.9329

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.267		Br2	C1	H4	117.267
H3	C1	H4	125.466

Number	Element	Mulliken
1	C	-0.528
2	Br	0.109
3	H	0.209
4	H	0.209

	x	y	z	Total
	-0.004	1.017	0.000	1.017
CHELPG
AIM
ESP

	x	y	z
x	1.216	-0.001	0.000
y	-0.001	5.443	0.000
z	0.000	0.000	2.115

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

using model chemistry: PBEPBE/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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