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

using model chemistry: LSDA/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/3-21G*
 hartrees
Energy at 0K-5230.550680
Energy at 298.15K-5230.556644
HF Energy-5230.550680
Nuclear repulsion energy454.453351
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 LSDA/3-21G*
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 1813 1780 217.97      
2 A1 466 458 5.08      
3 A1 190 187 0.11      
4 B1 545 536 0.88      
5 B2 760 747 424.80      
6 B2 348 341 1.23      

Unscaled Zero Point Vibrational Energy (zpe) 2060.9 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 2023.8 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 LSDA/3-21G*
ABC
0.19634 0.04460 0.03635

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.804
O2 0.000 0.000 2.004
Br3 0.000 1.547 -0.298
Br4 0.000 -1.547 -0.298

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.20011.89971.8997
O21.20012.77382.7738
Br31.89972.77383.0949
Br41.89972.77383.0949

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 125.455 O2 C1 Br4 125.455
Br3 C1 Br4 109.089
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.242      
2 O -0.312      
3 Br 0.035      
4 Br 0.035      


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 -1.320 1.320
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.652 0.000 0.000
y 0.000 -43.413 0.000
z 0.000 0.000 -48.809
Traceless
 xyz
x 0.459 0.000 0.000
y 0.000 3.817 0.000
z 0.000 0.000 -4.277
Polar
3z2-r2-8.554
x2-y2-2.239
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.329 0.000 0.000
y 0.000 9.215 0.000
z 0.000 0.000 6.219


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