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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-10355.987157
Energy at 298.15K 
HF Energy-10355.233220
Nuclear repulsion energy1472.575717
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 QCISD/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 Ag 1639 1543 12.01      
2 Ag 269 253 78.39      
3 Ag 153 144 78.90      
4 Au 59 55 78.92      
5 B1u 639 602 13.50      
6 B1u 195 184 58.99      
7 B2g 480 451 12.12      
8 B2u 773 728 13.08      
9 B2u 125 118 68.76      
10 B3g 905 852 12.26      
11 B3g 216 203 71.57      
12 B3u 248 234 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2849.8 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 2682.8 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 QCISD/6-31G**
ABC
0.02106 0.01834 0.00980

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
Br3 0.000 1.592 1.696
Br4 0.000 -1.592 1.696
Br5 0.000 -1.592 -1.696
Br6 0.000 1.592 -1.696

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34411.89341.89342.85382.8538
C21.34412.85382.85381.89341.8934
Br31.89342.85383.18504.65313.3923
Br41.89342.85383.18503.39234.6531
Br52.85381.89344.65313.39233.1850
Br62.85381.89343.39234.65313.1850

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.745 C1 C2 Br6 122.745
C2 C1 Br3 122.745 C2 C1 Br4 122.745
Br3 C1 Br4 114.511 Br5 C2 Br6 114.511
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability