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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	-2608.721119
Energy at 298.15K	-2608.724804
HF Energy	-2608.721119
Nuclear repulsion energy	78.610123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3034	5.62
2	A'	1481	1337	51.50
3	A'	642	579	23.42
4	A'	198	178	94.07
5	A"	3537	3194	0.00
6	A"	982	886	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.537	0.000
Br2	-0.004	-0.379	0.000
H3	0.080	2.019	0.948
H4	0.080	2.019	-0.948

	C1	Br2	H3	H4
C1		1.9154	1.0668	1.0668
Br2	1.9154		2.5796	2.5796
H3	1.0668	2.5796		1.8955
H4	1.0668	2.5796	1.8955

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

using model chemistry: HF/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	-2608.721111
Energy at 298.15K
HF Energy	-2608.721111
Nuclear repulsion energy	78.648931

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	3361	3035	5.18	123.40	0.12	0.21
2	A₁	1480	1336	52.78	0.52	0.62	0.77
3	A₁	643	580	22.67	22.91	0.35	0.52
4	B₁	141i	127i	100.88	1.53	0.75	0.86
5	B₂	3540	3196	0.02	58.84	0.75	0.86
6	B₂	979	884	0.85	8.71	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.535
Br2	0.000	0.379
H3	0.949	-2.021
H4	-0.949	-2.021

	C1	Br2	H3	H4
C1		1.9138	1.0666	1.0666
Br2	1.9138		2.5810	2.5810
H3	1.0666	2.5810		1.8987
H4	1.0666	2.5810	1.8987

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.884		Br2	C1	H4	116.884
H3	C1	H4	125.356

Number	Element	Mulliken
1	C	-0.486
2	Br	0.043
3	H	0.221
4	H	0.221

	x	y	z	Total
	0.176	1.759	0.000	1.768
CHELPG
AIM
ESP

	x	y	z
x	1.084	0.058	0.000
y	0.058	5.055	0.000
z	0.000	0.000	2.002

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

using model chemistry: HF/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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