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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	-2609.133411
Energy at 298.15K	-2609.137407
HF Energy	-2608.870813
Nuclear repulsion energy	80.566506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3070	7.18
2	A'	1466	1370	27.39
3	A'	716	669	22.17
4	A'	433	405	53.80
5	A"	3444	3218	0.03
6	A"	980	916	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.492	0.000
Br2	-0.009	-0.369	0.000
H3	0.176	1.974	0.941
H4	0.176	1.974	-0.941

	C1	Br2	H3	H4
C1		1.8602	1.0738	1.0738
Br2	1.8602		2.5315	2.5315
H3	1.0738	2.5315		1.8827
H4	1.0738	2.5315	1.8827

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

using model chemistry: MP2=FULL/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	-2609.133226
Energy at 298.15K
HF Energy	-2608.870558
Nuclear repulsion energy	80.692178

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	3301	3085	4.69	100.81	0.12	0.21
2	A₁	1465	1369	29.73	2.40	0.66	0.80
3	A₁	720	673	19.53	6.50	0.22	0.35
4	B₁	320i	299i	72.31	0.70	0.75	0.86
5	B₂	3465	3238	0.49	52.15	0.75	0.86
6	B₂	967	904	1.18	3.89	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.487
Br2	0.000	0.368
H3	0.948	-1.988
H4	-0.948	-1.988

	C1	Br2	H3	H4
C1		1.8550	1.0722	1.0722
Br2	1.8550		2.5400	2.5400
H3	1.0722	2.5400		1.8952
H4	1.0722	2.5400	1.8952

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.695		Br2	C1	H4	116.695
H3	C1	H4	122.481

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.892		Br2	C1	H4	117.892
H3	C1	H4	124.217

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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