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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCD/6-311+G(3df,2p)
 hartrees
Energy at 0K-10366.209215
Energy at 298.15K 
HF Energy-10365.195358
Nuclear repulsion energy1482.694768
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 CCD/6-311+G(3df,2p)
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 1623 1531 12.02      
2 Ag 278 262 78.28      
3 Ag 151 142 78.89      
4 Au 57 54 78.92      
5 B1u 662 624 13.55      
6 B1u 196 185 58.07      
7 B2g 498 469 12.12      
8 B2u 809 763 13.07      
9 B2u 122 115 68.89      
10 B3g 922 870 12.31      
11 B3g 217 205 69.91      
12 B3u 253 238 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2893.8 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2729.1 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 CCD/6-311+G(3df,2p)
ABC
0.02142 0.01853 0.00994

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
Br3 0.000 1.579 1.687
Br4 0.000 -1.579 1.687
Br5 0.000 -1.579 -1.687
Br6 0.000 1.579 -1.687

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33871.87881.87882.83682.8368
C21.33872.83682.83681.87881.8788
Br31.87882.83683.15824.62203.3748
Br41.87882.83683.15823.37484.6220
Br52.83681.87884.62203.37483.1582
Br62.83681.87883.37484.62203.1582

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.811 C1 C2 Br6 122.811
C2 C1 Br3 122.811 C2 C1 Br4 122.811
Br3 C1 Br4 114.379 Br5 C2 Br6 114.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability