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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP3/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 MP3/cc-pVDZ
 hartrees
Energy at 0K-10366.025354
Energy at 298.15K 
HF Energy-10365.216071
Nuclear repulsion energy1471.246034
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 MP3/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 1642 1556 12.01      
2 Ag 274 260 78.34      
3 Ag 151 143 78.89      
4 Au 58 55 78.92      
5 B1u 653 619 13.53      
6 B1u 195 184 58.42      
7 B2g 493 467 12.12      
8 B2u 794 753 13.08      
9 B2u 122 116 68.77      
10 B3g 924 876 12.27      
11 B3g 218 206 71.05      
12 B3u 257 244 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2889.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2739.3 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 MP3/cc-pVDZ
ABC
0.02109 0.01825 0.00978

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.676
C2 0.000 0.000 -0.676
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
C11.35121.89291.89292.85982.8598
C21.35122.85982.85981.89291.8929
Br31.89292.85983.18274.65803.4012
Br41.89292.85983.18273.40124.6580
Br52.85981.89294.65803.40123.1827
Br62.85981.89293.40124.65803.1827

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.786 C1 C2 Br6 122.786
C2 C1 Br3 122.786 C2 C1 Br4 122.786
Br3 C1 Br4 114.428 Br5 C2 Br6 114.428
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability