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

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-5256.737463
Energy at 298.15K-5256.743202
HF Energy-5256.737463
Nuclear repulsion energy438.795220
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 BLYP/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 1836 1822 284.06      
2 A1 386 383 6.19      
3 A1 171 170 0.33      
4 B1 487 483 1.92      
5 B2 671 666 439.11      
6 B2 310 308 10.56      

Unscaled Zero Point Vibrational Energy (zpe) 1930.8 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 1915.9 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 BLYP/6-31G**
ABC
0.19657 0.04038 0.03350

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.811
O2 0.000 0.000 2.000
Br3 0.000 1.626 -0.298
Br4 0.000 -1.626 -0.298

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.18911.96861.9686
O21.18912.81562.8156
Br31.96862.81563.2528
Br41.96862.81563.2528

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 124.294 O2 C1 Br4 124.294
Br3 C1 Br4 111.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.320      
2 O -0.270      
3 Br -0.025      
4 Br -0.025      


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 -1.021 1.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.124 0.000 0.000
y 0.000 -44.134 0.000
z 0.000 0.000 -48.953
Traceless
 xyz
x 0.420 0.000 0.000
y 0.000 3.405 0.000
z 0.000 0.000 -3.824
Polar
3z2-r2-7.649
x2-y2-1.990
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.099 0.000 0.000
y 0.000 10.819 0.000
z 0.000 0.000 6.965


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