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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	-2613.370652
Energy at 298.15K	-2613.374417
HF Energy	-2613.370652
Nuclear repulsion energy	79.424936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3080	4.66
2	A'	1307	1309	18.61
3	A'	671	672	19.48
4	A'	262	262	62.46
5	A"	3238	3243	0.00
6	A"	890	891	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.511	0.000
Br2	-0.006	-0.374	0.000
H3	0.131	2.005	0.969
H4	0.131	2.005	-0.969

	C1	Br2	H3	H4
C1		1.8848	1.0962	1.0962
Br2	1.8848		2.5722	2.5722
H3	1.0962	2.5722		1.9380
H4	1.0962	2.5722	1.9380

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

using model chemistry: BLYP/cc-pVDZ

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	-2613.370609
Energy at 298.15K
HF Energy	-2613.370609
Nuclear repulsion energy	79.465263

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	3081	3086	3.60	129.18	0.12	0.21
2	A₁	1304	1306	19.33	2.05	0.69	0.82
3	A₁	670	671	18.38	11.11	0.26	0.41
4	B₁	191i	191i	69.70	0.20	0.75	0.86
5	B₂	3248	3253	0.06	66.13	0.75	0.86
6	B₂	883	885	1.34	4.99	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.509
Br2	0.000	0.374
H3	0.973	-2.013
H4	-0.973	-2.013

	C1	Br2	H3	H4
C1		1.8828	1.0954	1.0954
Br2	1.8828		2.5772	2.5772
H3	1.0954	2.5772		1.9453
H4	1.0954	2.5772	1.9453

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.779		Br2	C1	H4	116.779
H3	C1	H4	124.239

Number	Element	Mulliken
1	C	-0.126
2	Br	-0.008
3	H	0.067
4	H	0.067

	x	y	z	Total
	0.228	0.743	0.000	0.778
CHELPG
AIM
ESP

	x	y	z
x	2.160	0.061	0.000
y	0.061	5.785	0.000
z	0.000	0.000	2.928

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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