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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	-52.396035
Energy at 298.15K	-52.399813
HF Energy	-52.396035
Nuclear repulsion energy	20.506452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3070	7.51
2	A'	1373	1320	18.38
3	A'	642	617	22.61
4	A'	280	269	169.58
5	A"	3378	3247	2.23
6	A"	930	894	5.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.547	0.000
Br2	0.000	-0.382	0.000
H3	-0.000	2.041	0.963
H4	-0.000	2.041	-0.963

	C1	Br2	H3	H4
C1		1.9290	1.0821	1.0821
Br2	1.9290		2.6074	2.6074
H3	1.0821	2.6074		1.9253
H4	1.0821	2.6074	1.9253

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

using model chemistry: B3LYP/LANL2DZ

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	-52.396032
Energy at 298.15K
HF Energy	-52.396032
Nuclear repulsion energy	20.505265

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	3192	3068	7.51	126.61	0.13	0.22
2	A₁	1372	1319	18.40	0.38	0.68	0.81
3	A₁	642	617	22.64	14.78	0.39	0.56
4	B₁	278	267	169.61	0.41	0.75	0.86
5	B₂	3376	3245	2.21	46.05	0.75	0.86
6	B₂	930	894	5.17	5.26	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.547
Br2	0.000	0.382
H3	0.963	-2.041
H4	-0.963	-2.041

	C1	Br2	H3	H4
C1		1.9292	1.0821	1.0821
Br2	1.9292		2.6074	2.6074
H3	1.0821	2.6074		1.9256
H4	1.0821	2.6074	1.9256

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.175		Br2	C1	H4	117.175
H3	C1	H4	125.650

Number	Element	Mulliken
1	C	-0.562
2	Br	0.034
3	H	0.264
4	H	0.264

	x	y	z	Total
	-0.000	1.203	0.000	1.203
CHELPG
AIM
ESP

<r²>	38.712
(<r²>)^1/2	6.222

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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