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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-10356.938208
Energy at 298.15K 
HF Energy-10355.963705
Nuclear repulsion energy1496.036384
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(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 Ag 1632 1546 12.02      
2 Ag 285 270 78.17      
3 Ag 153 145 78.90      
4 Au 60 57 78.92      
5 B1u 668 633 13.63      
6 B1u 199 189 56.63      
7 B2g 509 482 12.13      
8 B2u 838 794 13.07      
9 B2u 126 119 68.86      
10 B3g 958 907 12.32      
11 B3g 223 211 69.57      
12 B3u 259 245 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2955.3 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 2799.8 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(2df,p)
ABC
0.02172 0.01894 0.01012

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

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 1.568 1.669
Br4 0.000 -1.568 1.669
Br5 0.000 -1.568 -1.669
Br6 0.000 1.568 -1.669

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34301.85841.85842.81722.8172
C21.34302.81722.81721.85841.8584
Br31.85842.81723.13604.58013.3381
Br41.85842.81723.13603.33814.5801
Br52.81721.85844.58013.33813.1360
Br62.81721.85843.33814.58013.1360

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.465 C1 C2 Br6 122.465
C2 C1 Br3 122.465 C2 C1 Br4 122.465
Br3 C1 Br4 115.071 Br5 C2 Br6 115.071
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability