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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²A₁

	hartrees
Energy at 0K	-2613.375894
Energy at 298.15K	-2613.379589
HF Energy	-2613.375894
Nuclear repulsion energy	79.560417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3078	8.24
2	A'	1353	1350	19.69
3	A'	667	666	18.62
4	A'	209	209	87.64
5	A"	3240	3232	0.91
6	A"	914	912	2.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.510	0.000
Br2	-0.005	-0.373	0.000
H3	0.103	2.007	0.959
H4	0.103	2.007	-0.959

	C1	Br2	H3	H4
C1		1.8832	1.0852	1.0852
Br2	1.8832		2.5682	2.5682
H3	1.0852	2.5682		1.9174
H4	1.0852	2.5682	1.9174

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

using model chemistry: BLYP/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	-2613.375927
Energy at 298.15K
HF Energy	-2613.375927
Nuclear repulsion energy	79.581059

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	3090	3082	7.50	116.26	0.15	0.25
2	A₁	1351	1348	20.45	1.00	0.74	0.85
3	A₁	664	663	17.74	10.98	0.27	0.42
4	B₁	152i	152i	94.65	0.00	0.75	0.86
5	B₂	3246	3238	0.58	63.12	0.75	0.86
6	B₂	910	908	2.99	4.44	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.509
Br2	0.000	0.374
H3	0.961	-2.011
H4	-0.961	-2.011

	C1	Br2	H3	H4
C1		1.8821	1.0846	1.0846
Br2	1.8821		2.5711	2.5711
H3	1.0846	2.5711		1.9223
H4	1.0846	2.5711	1.9223

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.245		Br2	C1	H4	117.245
H3	C1	H4	124.117

Number	Element	Mulliken
1	C	-0.530
2	Br	0.044
3	H	0.243
4	H	0.243

	x	y	z	Total
	0.211	0.873	0.000	0.898
CHELPG
AIM
ESP

	x	y	z
x	2.297	0.036	0.000
y	0.036	5.981	0.000
z	0.000	0.000	2.942

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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