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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-10315.857942
Energy at 298.15K 
HF Energy-10315.473322
Nuclear repulsion energy1440.644906
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 MP4/3-21G
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 1618 1569        
2 Ag 247 240        
3 Ag 146 142        
4 Au 58 57        
5 B1u 607 589        
6 B1u 186 181        
7 B2g 582 564        
8 B2u 750 728        
9 B2u 123 119        
10 B3g 897 870        
11 B3g 217 211        
12 B3u 266 258        

Unscaled Zero Point Vibrational Energy (zpe) 2849.1 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2763.1 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 MP4/3-21G
ABC
0.02008 0.01763 0.00939

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.668
C2 0.000 0.000 -0.668
Br3 0.000 1.631 1.731
Br4 0.000 -1.631 1.731
Br5 0.000 -1.631 -1.731
Br6 0.000 1.631 -1.731

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33671.94611.94612.90072.9007
C21.33672.90072.90071.94611.9461
Br31.94612.90073.26124.75563.4612
Br41.94612.90073.26123.46124.7556
Br52.90071.94614.75563.46123.2612
Br62.90071.94613.46124.75563.2612

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 123.082 C1 C2 Br6 123.082
C2 C1 Br3 123.082 C2 C1 Br4 123.082
Br3 C1 Br4 113.836 Br5 C2 Br6 113.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability