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All results from a given calculation for COHBr (Formyl bromide)

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G4
 hartrees
Energy at 0K-2687.504065
Energy at 298.15K-2687.508054
HF Energy-2687.801556
Nuclear repulsion energy143.243982
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 B3LYP/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3038 2932 22.52      
2 A' 1868 1802 374.46      
3 A' 1316 1270 46.61      
4 A' 654 631 154.50      
5 A' 362 349 8.08      
6 A" 923 891 2.79      

Unscaled Zero Point Vibrational Energy (zpe) 4080.7 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3937.9 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 B3LYP/6-31G(2df,p)
ABC
2.51504 0.13617 0.12917

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.373 -1.192 0.000
O2 -0.462 -2.025 0.000
H3 1.460 -1.353 0.000
Br4 0.000 0.706 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 Br4
C11.18021.09871.9340
O21.18022.03652.7701
H31.09872.03652.5240
Br41.93402.77012.5240

picture of Formyl bromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 H3 127.064 O2 C1 Br4 123.715
H3 C1 Br4 109.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.017      
2 O -0.132      
3 H 0.169      
4 Br -0.021      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.648 0.054 0.000 1.649
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


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