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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-10366.146992
Energy at 298.15K 
HF Energy-10365.228490
Nuclear repulsion energy1467.162718
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(T)/aug-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 1569 1534        
2 Ag 268 262        
3 Ag 147 144        
4 Au 56 54        
5 B1u 635 621        
6 B1u 191 187        
7 B2g 421 412        
8 B2u 776 759        
9 B2u 120 117        
10 B3g 907 887        
11 B3g 215 210        
12 B3u 239 234        

Unscaled Zero Point Vibrational Energy (zpe) 2772.2 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 2710.6 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(T)/aug-cc-pVDZ
ABC
0.02090 0.01820 0.00973

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.681
C2 0.000 0.000 -0.681
Br3 0.000 1.598 1.702
Br4 0.000 -1.598 1.702
Br5 0.000 -1.598 -1.702
Br6 0.000 1.598 -1.702

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.36211.89681.89682.86982.8698
C21.36212.86982.86981.89681.8968
Br31.89682.86983.19674.67033.4048
Br41.89682.86983.19673.40484.6703
Br52.86981.89684.67033.40483.1967
Br62.86981.89683.40484.67033.1967

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.579 C1 C2 Br6 122.579
C2 C1 Br3 122.579 C2 C1 Br4 122.579
Br3 C1 Br4 114.843 Br5 C2 Br6 114.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability