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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: QCISD/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/aug-cc-pVDZ
 hartrees
Energy at 0K-10366.110346
Energy at 298.15K 
HF Energy-10365.229282
Nuclear repulsion energy1470.743139
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/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 1617 1567 12.02      
2 Ag 273 264 78.28      
3 Ag 149 145 78.89      
4 Au 57 55 78.92      
5 B1u 648 627 13.52      
6 B1u 194 188 58.58      
7 B2g 452 438 12.12      
8 B2u 791 766 13.08      
9 B2u 122 118 68.79      
10 B3g 928 898 12.26      
11 B3g 218 212 71.41      
12 B3u 247 239 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2847.6 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 2758.5 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 QCISD/aug-cc-pVDZ
ABC
0.02104 0.01826 0.00978

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-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 1.593 1.700
Br4 0.000 -1.593 1.700
Br5 0.000 -1.593 -1.700
Br6 0.000 1.593 -1.700

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35431.89311.89312.86152.8615
C21.35432.86152.86151.89311.8931
Br31.89312.86153.18614.65933.3997
Br41.89312.86153.18613.39974.6593
Br52.86151.89314.65933.39973.1861
Br62.86151.89313.39974.65933.1861

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.700 C1 C2 Br6 122.700
C2 C1 Br3 122.700 C2 C1 Br4 122.700
Br3 C1 Br4 114.600 Br5 C2 Br6 114.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability