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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-10366.045006
Energy at 298.15K 
HF Energy-10365.215347
Nuclear repulsion energy1476.336321
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 MP2=FULL/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 1561 1483 0.00 6.83 0.16 0.28
2 Ag 276 263 0.00 7.94 0.19 0.32
3 Ag 150 142 0.00 2.78 0.68 0.81
4 Au 58 55 0.00 0.00 0.00 0.00
5 B1u 652 620 26.45 0.00 0.40 0.57
6 B1u 195 185 0.13 0.00 0.00 0.00
7 B2g 472 448 0.00 0.29 0.75 0.86
8 B2u 803 763 107.61 0.00 0.00 0.00
9 B2u 121 115 0.17 0.00 0.00 0.00
10 B3g 915 869 0.00 0.04 0.75 0.86
11 B3g 218 207 0.00 2.56 0.75 0.86
12 B3u 254 242 2.81 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2837.1 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2696.4 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 MP2=FULL/cc-pVDZ
ABC
0.02117 0.01842 0.00985

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.682
C2 0.000 0.000 -0.682
Br3 0.000 1.588 1.692
Br4 0.000 -1.588 1.692
Br5 0.000 -1.588 -1.692
Br6 0.000 1.588 -1.692

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.36331.88241.88242.85612.8561
C21.36332.85612.85611.88241.8824
Br31.88242.85613.17614.64143.3845
Br41.88242.85613.17613.38454.6414
Br52.85611.88244.64143.38453.1761
Br62.85611.88243.38454.64143.1761

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.472 C1 C2 Br6 122.472
C2 C1 Br3 122.472 C2 C1 Br4 122.472
Br3 C1 Br4 115.056 Br5 C2 Br6 115.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability