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

using model chemistry: HF/STO-3G

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/STO-3G
 hartrees
Energy at 0K-5200.567245
Energy at 298.15K-5200.573260
HF Energy-5200.567245
Nuclear repulsion energy445.396054
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/STO-3G
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 2081 1699 125.96      
2 A1 525 429 7.57      
3 A1 206 168 0.38      
4 B1 557 455 13.41      
5 B2 986 805 345.91      
6 B2 424 346 3.66      

Unscaled Zero Point Vibrational Energy (zpe) 2389.0 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 1950.6 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/STO-3G
ABC
0.21137 0.04090 0.03427

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.741
O2 0.000 0.000 1.944
Br3 0.000 1.616 -0.286
Br4 0.000 -1.616 -0.286

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.20241.91471.9147
O21.20242.75342.7534
Br31.91472.75343.2321
Br41.91472.75343.2321

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 122.433 O2 C1 Br4 122.433
Br3 C1 Br4 115.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.113      
2 O -0.173      
3 Br 0.030      
4 Br 0.030      


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 -0.419 0.419
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.643 0.000 0.000
y 0.000 -43.843 0.000
z 0.000 0.000 -45.637
Traceless
 xyz
x 3.097 0.000 0.000
y 0.000 -0.203 0.000
z 0.000 0.000 -2.894
Polar
3z2-r2-5.788
x2-y22.200
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.528 0.000 0.000
y 0.000 5.073 0.000
z 0.000 0.000 2.761


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