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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	-2599.234469
Energy at 298.15K	-2599.238373
HF Energy	-2599.032781
Nuclear repulsion energy	79.784632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3064	6.06
2	A'	1483	1411	28.22
3	A'	719	684	22.57
4	A'	338	321	72.69
5	A"	3374	3209	0.11
6	A"	988	940	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.506	0.000
Br2	-0.007	-0.373	0.000
H3	0.139	2.001	0.948
H4	0.139	2.001	-0.948

	C1	Br2	H3	H4
C1		1.8787	1.0792	1.0792
Br2	1.8787		2.5597	2.5597
H3	1.0792	2.5597		1.8961
H4	1.0792	2.5597	1.8961

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

using model chemistry: MP2/3-21G*

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	-2599.234399
Energy at 298.15K
HF Energy	-2599.032803
Nuclear repulsion energy	79.866230

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	3231	3074	4.74	92.25	0.12	0.21
2	A₁	1481	1409	30.21	3.52	0.62	0.76
3	A₁	722	687	20.79	6.35	0.26	0.41
4	B₁	247i	235i	88.89	1.04	0.75	0.86
5	B₂	3388	3223	0.00	49.71	0.75	0.86
6	B₂	981	934	2.07	4.84	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.503
Br2	0.000	0.372
H3	0.952	-2.009
H4	-0.952	-2.009

	C1	Br2	H3	H4
C1		1.8754	1.0781	1.0781
Br2	1.8754		2.5646	2.5646
H3	1.0781	2.5646		1.9041
H4	1.0781	2.5646	1.9041

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.266		Br2	C1	H4	117.266
H3	C1	H4	122.926

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.984		Br2	C1	H4	117.984
H3	C1	H4	124.033

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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