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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	-2610.944769
Energy at 298.15K	-2610.948566
HF Energy	-2610.944769
Nuclear repulsion energy	80.179235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3070	5.96
2	A'	1406	1350	23.92
3	A'	691	663	20.80
4	A'	274	263	71.15
5	A"	3347	3214	0.09
6	A"	934	897	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.497	0.000
Br2	-0.006	-0.370	0.000
H3	0.126	1.991	0.952
H4	0.126	1.991	-0.952

	C1	Br2	H3	H4
C1		1.8678	1.0807	1.0807
Br2	1.8678		2.5497	2.5497
H3	1.0807	2.5497		1.9044
H4	1.0807	2.5497	1.9044

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

using model chemistry: B3LYP/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	-2610.944731
Energy at 298.15K
HF Energy	-2610.944731
Nuclear repulsion energy	80.220607

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	3203	3076	4.70	107.24	0.12	0.22
2	A₁	1403	1348	24.77	2.50	0.66	0.80
3	A₁	688	661	19.55	9.24	0.23	0.37
4	B₁	197i	190i	80.75	0.46	0.75	0.86
5	B₂	3357	3223	0.00	59.10	0.75	0.86
6	B₂	928	891	1.46	4.38	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.495
Br2	0.000	0.371
H3	0.956	-1.998
H4	-0.956	-1.998

	C1	Br2	H3	H4
C1		1.8658	1.0800	1.0800
Br2	1.8658		2.5543	2.5543
H3	1.0800	2.5543		1.9113
H4	1.0800	2.5543	1.9113

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.184		Br2	C1	H4	117.184
H3	C1	H4	123.546

Number	Element	Mulliken
1	C	-0.327
2	Br	-0.055
3	H	0.191
4	H	0.191

	x	y	z	Total
	0.239	1.008	0.000	1.036
CHELPG
AIM
ESP

	x	y	z
x	2.377	0.062	0.000
y	0.062	5.470	0.000
z	0.000	0.000	3.156

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

using model chemistry: B3LYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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