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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCSD=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-10366.067458
Energy at 298.15K 
HF Energy-10365.215933
Nuclear repulsion energy1471.186898
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 CCSD=FULL/cc-pVDZ
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 1625 1625 12.02      
2 Ag 273 273 78.28      
3 Ag 150 150 78.89      
4 Au 57 57 78.92      
5 B1u 649 649 13.54      
6 B1u 194 194 58.35      
7 B2g 494 494 12.12      
8 B2u 794 794 13.08      
9 B2u 122 122 68.82      
10 B3g 922 922 12.28      
11 B3g 217 217 70.86      
12 B3u 257 257 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2876.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2876.5 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 CCSD=FULL/cc-pVDZ
ABC
0.02110 0.01824 0.00978

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
Br3 0.000 1.591 1.701
Br4 0.000 -1.591 1.701
Br5 0.000 -1.591 -1.701
Br6 0.000 1.591 -1.701

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35381.89221.89222.86112.8611
C21.35382.86112.86111.89221.8922
Br31.89222.86113.18214.65833.4021
Br41.89222.86113.18213.40214.6583
Br52.86111.89224.65833.40213.1821
Br62.86111.89223.40214.65833.1821

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.770 C1 C2 Br6 122.770
C2 C1 Br3 122.770 C2 C1 Br4 122.770
Br3 C1 Br4 114.461 Br5 C2 Br6 114.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability