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All results from a given calculation for CHBr2 (dibromomethyl radical)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.038173
HF Energy0.038173
Nuclear repulsion energy57.707868
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 A' 3166 3019 44.63 107.25 0.38 0.56
2 A' 590 562 101.62 2.46 0.75 0.86
3 A' 568 542 7.23 7.50 0.32 0.48
4 A' 197 188 0.04 4.51 0.69 0.82
5 A" 1101 1050 28.79 6.69 0.75 0.86
6 A" 837 798 93.69 4.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3229.4 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 3079.2 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
1.46765 0.04202 0.04085

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.000 0.754 0.000
H2 0.001 1.844 0.000
Br3 -0.000 -0.091 1.594
Br4 -0.000 -0.091 -1.594

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.09041.80441.8044
H21.09042.50742.5074
Br31.80442.50743.1886
Br41.80442.50743.1886

picture of dibromomethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 117.922 H2 C1 Br4 117.922
Br3 C1 Br4 124.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability