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 COBr2 (Carbonic dibromide)

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-5252.477588
Energy at 298.15K-5252.483337
HF Energy-5252.156746
Nuclear repulsion energy432.958387
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 QCISD/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 A1 1725 1663 277.17      
2 A1 374 361 10.22      
3 A1 167 161 0.03      
4 B1 488 470 5.78      
5 B2 690 665 421.74      
6 B2 328 316 3.52      

Unscaled Zero Point Vibrational Energy (zpe) 1885.9 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1817.3 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 QCISD/6-31G
ABC
0.19184 0.03927 0.03260

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.816
O2 0.000 0.000 2.026
Br3 0.000 1.649 -0.302
Br4 0.000 -1.649 -0.302

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.21011.99231.9923
O21.21012.85292.8529
Br31.99232.85293.2983
Br41.99232.85293.2983

picture of Carbonic dibromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 Br3 124.132 O2 C1 Br4 124.132
Br3 C1 Br4 111.737
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability