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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	-2613.414018
Energy at 298.15K	-2613.417593
HF Energy	-2613.414018
Nuclear repulsion energy	79.652356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3094	4.12
2	A'	1347	1344	18.86
3	A'	665	663	18.42
4	A'	132	131	93.54
5	A"	3260	3251	0.05
6	A"	905	903	2.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.508	0.000
Br2	-0.000	-0.373	0.000
H3	0.000	2.007	0.961
H4	0.000	2.007	-0.961

	C1	Br2	H3	H4
C1		1.8809	1.0828	1.0828
Br2	1.8809		2.5668	2.5668
H3	1.0828	2.5668		1.9216
H4	1.0828	2.5668	1.9216

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

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

	hartrees
Energy at 0K	-2613.414025
Energy at 298.15K
HF Energy	-2613.414025
Nuclear repulsion energy	79.629761

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	3101	3093	4.07	124.60	0.13	0.23
2	A₁	1346	1343	18.89	0.50	0.75	0.86
3	A₁	658	656	18.52	11.80	0.30	0.46
4	B₁	125	125	93.56	0.32	0.75	0.86
5	B₂	3258	3250	0.06	62.60	0.75	0.86
6	B₂	905	902	2.52	2.70	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.508
Br2	0.000	0.373
H3	0.961	-2.007
H4	-0.961	-2.007

	C1	Br2	H3	H4
C1		1.8816	1.0828	1.0828
Br2	1.8816		2.5672	2.5672
H3	1.0828	2.5672		1.9219
H4	1.0828	2.5672	1.9219

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.461		Br2	C1	H4	117.461
H3	C1	H4	125.078

Number	Element	Mulliken
1	C	-0.313
2	Br	-0.009
3	H	0.161
4	H	0.161

	x	y	z	Total
	0.001	0.847	0.000	0.847
CHELPG
AIM
ESP

<r²>	43.750
(<r²>)^1/2	6.614

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

using model chemistry: BLYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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