return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-10315.846655
Energy at 298.15K 
HF Energy-10315.474070
Nuclear repulsion energy1443.440910
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/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 Ag 1664 1613 12.01      
2 Ag 250 243 78.39      
3 Ag 148 143 78.91      
4 Au 58 57 78.92      
5 B1u 616 597 13.44      
6 B1u 188 182 60.32      
7 B2g 598 580 12.11      
8 B2u 757 733 13.09      
9 B2u 124 120 68.35      
10 B3g 910 882 12.20      
11 B3g 219 212 73.39      
12 B3u 270 262 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2900.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2810.9 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 QCISD/3-21G
ABC
0.02017 0.01769 0.00943

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.665
C2 0.000 0.000 -0.665
Br3 0.000 1.627 1.728
Br4 0.000 -1.627 1.728
Br5 0.000 -1.627 -1.728
Br6 0.000 1.627 -1.728

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33031.94331.94332.89362.8936
C21.33032.89362.89361.94331.9433
Br31.94332.89363.25424.74653.4553
Br41.94332.89363.25423.45534.7465
Br52.89361.94334.74653.45533.2542
Br62.89361.94333.45534.74653.2542

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 123.145 C1 C2 Br6 123.145
C2 C1 Br3 123.145 C2 C1 Br4 123.145
Br3 C1 Br4 113.709 Br5 C2 Br6 113.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability