return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at AM1
Rotational Constants (cm-1) from geometry optimized at AM1
See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.041814
HF Energy0.041814
Nuclear repulsion energy31.891745
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at AM1
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3218 3068 9.40 114.75 0.15 0.26
2 A1 1312 1251 11.13 9.96 0.73 0.84
3 A1 709 676 36.96 11.16 0.41 0.59
4 B1 703 671 151.75 3.67 0.75 0.86
5 B2 3215 3065 30.00 79.50 0.75 0.86
6 B2 842 803 0.02 9.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4999.5 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4767.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at AM1
ABC
9.40708 0.39504 0.37912

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.444
Br2 0.000 0.000 0.361
H3 0.000 0.943 -1.985
H4 0.000 -0.943 -1.985

Atom - Atom Distances (Å)
  C1 Br2 H3 H4
C11.80451.08701.0870
Br21.80452.52792.5279
H31.08702.52791.8858
H41.08702.52791.8858

picture of bromomethyl radical state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 H3 119.843 Br2 C1 H4 119.843
H3 C1 H4 120.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability