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

using model chemistry: MP3=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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-5253.092617
Energy at 298.15K-5253.098548
HF Energy-5252.491456
Nuclear repulsion energy446.695747
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 MP3=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 1968 1846 329.60      
2 A1 428 402 6.95      
3 A1 190 178 0.19      
4 B1 531 499 4.50      
5 B2 775 727 449.80      
6 B2 358 336 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 2125.0 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1993.9 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 MP3=FULL/6-31G*
ABC
0.20578 0.04167 0.03466

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.785
O2 0.000 0.000 1.959
Br3 0.000 1.607 -0.291
Br4 0.000 -1.607 -0.291

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.17411.93411.9341
O21.17412.76522.7652
Br31.93412.76523.2141
Br41.93412.76523.2141

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 123.808 O2 C1 Br4 123.808
Br3 C1 Br4 112.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability