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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	-2611.835764
Energy at 298.15K	-2611.839667
HF Energy	-2611.405889
Nuclear repulsion energy	80.681057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3091	6.43
2	A'	1445	1377	23.37
3	A'	717	683	22.14
4	A'	337	321	69.48
5	A"	3404	3243	0.39
6	A"	971	925	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.488	0.000
Br2	-0.007	-0.368	0.000
H3	0.137	1.978	0.945
H4	0.137	1.978	-0.945

	C1	Br2	H3	H4
C1		1.8562	1.0741	1.0741
Br2	1.8562		2.5333	2.5333
H3	1.0741	2.5333		1.8901
H4	1.0741	2.5333	1.8901

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

using model chemistry: MP2=FULL/TZVP

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	-2611.835699
Energy at 298.15K
HF Energy	-2611.405753
Nuclear repulsion energy	80.747964

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	3254	3100	5.13	115.18	0.12	0.21
2	A₁	1446	1377	24.32	0.58	0.75	0.85
3	A₁	719	685	20.66	5.80	0.30	0.46
4	B₁	243i	232i	85.02	0.08	0.75	0.86
5	B₂	3417	3256	0.91	53.37	0.75	0.86
6	B₂	965	919	1.90	2.49	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.485
Br2	0.000	0.368
H3	0.949	-1.986
H4	-0.949	-1.986

	C1	Br2	H3	H4
C1		1.8534	1.0731	1.0731
Br2	1.8534		2.5384	2.5384
H3	1.0731	2.5384		1.8979
H4	1.0731	2.5384	1.8979

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.131		Br2	C1	H4	117.131
H3	C1	H4	123.254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.830		Br2	C1	H4	117.830
H3	C1	H4	124.339

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

using model chemistry: MP2=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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