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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CISD/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 CISD/cc-pVDZ
 hartrees
Energy at 0K-10365.868707
Energy at 298.15K 
HF Energy-10365.216763
Nuclear repulsion energy1479.816612
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 CISD/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 1706 1573 12.01      
2 Ag 284 262 78.33      
3 Ag 156 144 78.89      
4 Au 60 55 78.92      
5 B1u 676 623 13.52      
6 B1u 202 186 58.57      
7 B2g 534 492 12.12      
8 B2u 825 760 13.08      
9 B2u 126 117 68.79      
10 B3g 960 885 12.28      
11 B3g 225 208 70.86      
12 B3u 271 249 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 3012.2 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 2776.6 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 CISD/cc-pVDZ
ABC
0.02139 0.01841 0.00989

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.670
C2 0.000 0.000 -0.670
Br3 0.000 1.580 1.693
Br4 0.000 -1.580 1.693
Br5 0.000 -1.580 -1.693
Br6 0.000 1.580 -1.693

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33951.88251.88252.84242.8424
C21.33952.84242.84241.88251.8825
Br31.88252.84243.16044.63163.3858
Br41.88252.84243.16043.38584.6316
Br52.84241.88254.63163.38583.1604
Br62.84241.88253.38584.63163.1604

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.922 C1 C2 Br6 122.922
C2 C1 Br3 122.922 C2 C1 Br4 122.922
Br3 C1 Br4 114.157 Br5 C2 Br6 114.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability