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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²A₁

	hartrees
Energy at 0K	-2610.544030
Energy at 298.15K	-2610.547534
HF Energy	-2610.544030
Nuclear repulsion energy	80.857998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3071	4.26
2	A'	1401	1337	20.13
3	A'	720	687	18.99
4	A'	74	70	77.64
5	A"	3379	3224	0.23
6	A"	938	895	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	1.482	0.000
Br2	-0.002	-0.367	0.000
H3	0.039	1.984	0.955
H4	0.039	1.984	-0.955

	C1	Br2	H3	H4
C1		1.8490	1.0793	1.0793
Br2	1.8490		2.5376	2.5376
H3	1.0793	2.5376		1.9093
H4	1.0793	2.5376	1.9093

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

using model chemistry: HSEh1PBE/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	-2610.544024
Energy at 298.15K
HF Energy	-2610.544024
Nuclear repulsion energy	80.864767

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	3217	3070	4.13	108.97	0.12	0.21
2	A₁	1401	1337	20.14	2.57	0.65	0.79
3	A₁	715	683	18.90	8.07	0.22	0.36
4	B₁	62i	59i	78.65	0.47	0.75	0.86
5	B₂	3378	3224	0.25	57.56	0.75	0.86
6	B₂	937	894	1.67	4.07	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.481
Br2	0.000	0.367
H3	0.955	-1.984
H4	-0.955	-1.984

	C1	Br2	H3	H4
C1		1.8488	1.0792	1.0792
Br2	1.8488		2.5381	2.5381
H3	1.0792	2.5381		1.9098
H4	1.0792	2.5381	1.9098

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.707		Br2	C1	H4	117.707
H3	C1	H4	124.390

Number	Element	Mulliken
1	C	-0.289
2	Br	-0.061
3	H	0.175
4	H	0.175

	x	y	z	Total
	0.074	1.054	0.000	1.057
CHELPG
AIM
ESP

	x	y	z
x	2.405	0.019	0.000
y	0.019	5.411	0.000
z	0.000	0.000	3.179

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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