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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-5258.080469
Energy at 298.15K-5258.086397
HF Energy-5257.479543
Nuclear repulsion energy444.852976
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/6-311G*
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 1887 1807 317.75      
2 A1 431 412 7.42      
3 A1 183 176 0.22      
4 B1 523 501 4.18      
5 B2 773 740 484.19      
6 B2 358 343 2.33      

Unscaled Zero Point Vibrational Energy (zpe) 2077.5 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1989.0 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 QCISD/6-311G*
ABC
0.20764 0.04104 0.03427

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
O2 0.000 0.000 1.951
Br3 0.000 1.613 -0.289
Br4 0.000 -1.613 -0.289

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.17551.93301.9330
O21.17552.76082.7608
Br31.93302.76083.2263
Br41.93302.76083.2263

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 123.433 O2 C1 Br4 123.433
Br3 C1 Br4 113.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability