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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-5178.510133
Energy at 298.15K 
HF Energy-5178.172642
Nuclear repulsion energy337.969013
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 MP2/6-31G**
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' 3310 3100 1.49 92.20 0.25 0.40
2 A' 663 621 15.56 4.22 0.62 0.77
3 A' 532 498 12.06 9.12 0.03 0.07
4 A' 194 182 0.03 3.20 0.48 0.65
5 A" 1235 1156 64.29 3.12 0.75 0.86
6 A" 774 725 123.91 1.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3353.8 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3140.8 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 MP2/6-31G**
ABC
1.22491 0.04128 0.03998

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.857 0.000
H2 -0.565 1.772 0.000
Br3 0.007 -0.099 1.608
Br4 0.007 -0.099 -1.608

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07911.87041.8704
H21.07912.53202.5320
Br31.87042.53203.2160
Br41.87042.53203.2160

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 115.665 H2 C1 Br4 115.665
Br3 C1 Br4 118.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability