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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	-2611.360669
Energy at 298.15K	-2611.364686
HF Energy	-2611.360669
Nuclear repulsion energy	80.138477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	2997	11.01
2	A'	1492	1356	34.35
3	A'	716	651	22.39
4	A'	444	404	53.59
5	A"	3454	3138	0.05
6	A"	1005	913	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.502	0.000
Br2	-0.008	-0.371	0.000
H3	0.174	1.980	0.941
H4	0.174	1.980	-0.941

	C1	Br2	H3	H4
C1		1.8729	1.0707	1.0707
Br2	1.8729		2.5387	2.5387
H3	1.0707	2.5387		1.8812
H4	1.0707	2.5387	1.8812

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

using model chemistry: HF/6-311G**

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	-2611.360481
Energy at 298.15K
HF Energy	-2611.360481
Nuclear repulsion energy	80.228710

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	3309	3006	8.48	114.11	0.13	0.23
2	A₁	1489	1352	37.13	0.42	0.57	0.73
3	A₁	719	653	19.75	13.64	0.28	0.44
4	B₁	327i	297i	70.22	0.31	0.75	0.86
5	B₂	3472	3155	0.08	56.08	0.75	0.86
6	B₂	992	901	1.46	3.62	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.498
Br2	0.000	0.371
H3	0.947	-1.994
H4	-0.947	-1.994

	C1	Br2	H3	H4
C1		1.8686	1.0694	1.0694
Br2	1.8686		2.5476	2.5476
H3	1.0694	2.5476		1.8943
H4	1.0694	2.5476	1.8943

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.517		Br2	C1	H4	116.517
H3	C1	H4	122.911

Number	Element	Mulliken
1	C	-0.264
2	Br	-0.050
3	H	0.157
4	H	0.157

	x	y	z	Total
	0.310	1.492	0.000	1.524
CHELPG
AIM
ESP

	x	y	z
x	2.230	0.077	0.000
y	0.077	5.272	0.000
z	0.000	0.000	2.800

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

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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