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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	-2613.489713
Energy at 298.15K	-2613.493324
HF Energy	-2613.489713
Nuclear repulsion energy	80.556473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3065	4.68
2	A'	1382	1335	18.61
3	A'	704	680	17.36
4	A'	137	132	68.18
5	A"	3327	3215	0.42
6	A"	927	896	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.489	0.000
Br2	-0.000	-0.369	0.000
H3	0.001	1.989	0.952
H4	0.001	1.989	-0.952

	C1	Br2	H3	H4
C1		1.8581	1.0753	1.0753
Br2	1.8581		2.5429	2.5429
H3	1.0753	2.5429		1.9043
H4	1.0753	2.5429	1.9043

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

using model chemistry: B3LYP/cc-pVTZ

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	-2613.489704
Energy at 298.15K
HF Energy	-2613.489704
Nuclear repulsion energy	80.553767

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	3170	3065	4.66	119.02	0.11	0.19
2	A₁	1381	1335	18.57	0.72	0.61	0.76
3	A₁	697	674	17.44	10.44	0.19	0.32
4	B₁	135	130	68.20	0.06	0.75	0.86
5	B₂	3326	3215	0.43	56.42	0.75	0.86
6	B₂	927	896	1.15	2.33	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.489
Br2	0.000	0.369
H3	0.952	-1.989
H4	-0.952	-1.989

	C1	Br2	H3	H4
C1		1.8582	1.0753	1.0753
Br2	1.8582		2.5429	2.5429
H3	1.0753	2.5429		1.9043
H4	1.0753	2.5429	1.9043

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.695		Br2	C1	H4	117.695
H3	C1	H4	124.609

Number	Element	Mulliken
1	C	-0.276
2	Br	-0.001
3	H	0.138
4	H	0.138

	x	y	z	Total
	0.001	0.970	0.000	0.970
CHELPG
AIM
ESP

<r²>	42.988
(<r²>)^1/2	6.557

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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