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

using model chemistry: HF/CEP-121G

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-121G
 hartrees
Energy at 0K-47.363037
Energy at 298.15K-47.369035
HF Energy-47.363037
Nuclear repulsion energy49.694712
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-121G
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 1878 1713 499.79      
2 A1 433 395 6.54      
3 A1 186 169 0.01      
4 B1 538 491 11.45      
5 B2 811 740 516.90      
6 B2 381 348 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 2113.5 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1928.6 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-121G
ABC
0.20720 0.03948 0.03316

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

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 1.956
Br3 0.000 1.645 -0.289
Br4 0.000 -1.645 -0.289

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.18861.95511.9551
O21.18862.78352.7835
Br31.95512.78353.2893
Br41.95512.78353.2893

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 122.730 O2 C1 Br4 122.730
Br3 C1 Br4 114.540
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.270      
2 O -0.112      
3 Br 0.191      
4 Br 0.191      


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 -1.737 1.737
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.528 0.000 0.000
y 0.000 -39.764 0.000
z 0.000 0.000 -45.930
Traceless
 xyz
x 2.319 0.000 0.000
y 0.000 3.465 0.000
z 0.000 0.000 -5.784
Polar
3z2-r2-11.568
x2-y2-0.764
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.641 0.000 0.000
y 0.000 9.792 0.000
z 0.000 0.000 5.558


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