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: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-5253.089548
Energy at 298.15K-5253.095460
HF Energy-5252.489804
Nuclear repulsion energy446.919173
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=FULL/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 1856 1734 253.87      
2 A1 428 400 9.79      
3 A1 191 179 0.19      
4 B1 526 491 3.34      
5 B2 746 697 487.30      
6 B2 346 323 4.74      

Unscaled Zero Point Vibrational Energy (zpe) 2046.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1912.0 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 MP2=FULL/6-31G**
ABC
0.20201 0.04205 0.03480

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.788
O2 0.000 0.000 1.977
Br3 0.000 1.594 -0.294
Br4 0.000 -1.594 -0.294

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.18941.92621.9262
O21.18942.77442.7744
Br31.92622.77443.1876
Br41.92622.77443.1876

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 124.162 O2 C1 Br4 124.162
Br3 C1 Br4 111.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability