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

using model chemistry: HF/CEP-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 HF/CEP-31G
 hartrees
Energy at 0K-47.359937
Energy at 298.15K-47.365916
HF Energy-47.359937
Nuclear repulsion energy49.659359
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 HF/CEP-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 1884 1699 482.89      
2 A1 435 392 6.32      
3 A1 185 167 0.00      
4 B1 538 485 11.38      
5 B2 815 735 521.55      
6 B2 382 345 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 2119.8 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 1910.8 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 HF/CEP-31G
ABC
0.20685 0.03947 0.03315

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
O2 0.000 0.000 1.958
Br3 0.000 1.645 -0.290
Br4 0.000 -1.645 -0.290

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.19091.95531.9553
O21.19092.78552.7855
Br31.95532.78553.2900
Br41.95532.78553.2900

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 122.722 O2 C1 Br4 122.722
Br3 C1 Br4 114.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.302      
2 O -0.053      
3 Br 0.177      
4 Br 0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.831 1.831
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.523 0.000 0.000
y 0.000 -39.774 0.000
z 0.000 0.000 -46.266
Traceless
 xyz
x 2.498 0.000 0.000
y 0.000 3.620 0.000
z 0.000 0.000 -6.118
Polar
3z2-r2-12.235
x2-y2-0.748
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.576 0.000 0.000
y 0.000 9.772 0.000
z 0.000 0.000 5.496


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000