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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-10370.939893
Energy at 298.15K 
HF Energy-10370.639382
Nuclear repulsion energy1472.602622
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 B2PLYP=FULL/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 1575 1515 0.00 55.71 0.31 0.47
2 Ag 270 260 0.00 13.25 0.11 0.19
3 Ag 147 141 0.00 2.04 0.54 0.70
4 Au 56 54 0.00 0.00 0.00 0.00
5 B1u 637 613 29.09 0.00 0.53 0.70
6 B1u 191 184 0.13 0.00 0.00 0.00
7 B2g 466 448 0.00 0.04 0.75 0.86
8 B2u 769 739 110.52 0.00 0.00 0.00
9 B2u 119 114 0.15 0.00 0.53 0.00
10 B3g 885 851 0.00 2.94 0.75 0.86
11 B3g 215 206 0.00 2.40 0.75 0.86
12 B3u 247 238 1.55 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2787.9 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 2681.4 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 B2PLYP=FULL/aug-cc-pVDZ
ABC
0.02109 0.01831 0.00980

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-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 1.698
Br4 0.000 -1.591 1.698
Br5 0.000 -1.591 -1.698
Br6 0.000 1.591 -1.698

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35211.89091.89092.85762.8576
C21.35212.85762.85761.89091.8909
Br31.89092.85763.18244.65343.3950
Br41.89092.85763.18243.39504.6534
Br52.85761.89094.65343.39503.1824
Br62.85761.89093.39504.65343.1824

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.698 C1 C2 Br6 122.698
C2 C1 Br3 122.698 C2 C1 Br4 122.698
Br3 C1 Br4 114.604 Br5 C2 Br6 114.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability