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All results from a given calculation for COBr2 (Carbonic dibromide)

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-5258.557769
Energy at 298.15K-5258.563737
HF Energy-5257.684545
Nuclear repulsion energy449.255150
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/aug-cc-pVTZ
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 1864 1794 311.43      
2 A1 442 426 5.78      
3 A1 185 178 0.37      
4 B1 530 511 2.30      
5 B2 786 756 430.78      
6 B2 363 349 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 2085.2 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 2006.8 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 QCISD/aug-cc-pVTZ
ABC
0.20938 0.04205 0.03502

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.768
O2 0.000 0.000 1.944
Br3 0.000 1.594 -0.288
Br4 0.000 -1.594 -0.288

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.17621.91201.9120
O21.17622.74302.7430
Br31.91202.74303.1873
Br41.91202.74303.1873

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 123.538 O2 C1 Br4 123.538
Br3 C1 Br4 112.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability