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All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4H 1A1G
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-550.136377
Energy at 298.15K 
HF Energy-548.952793
Nuclear repulsion energy352.843490
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 MP3/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1g 1716 1596 0.00      
2 A1g 631 587 0.00      
3 A2g 904 841 0.00      
4 A2u 468 435 85.12      
5 B1g 1361 1267 0.00      
6 B1g 535 498 0.00      
7 B2g 259 241 0.00      
8 B2g 3426i 3188i 0.00      
9 B2u 334 311 0.00      
10 B2u 140 130 0.00      
11 Eg 704 655 0.00      
11 Eg 704 655 0.00      
12 Eu 1560 1452 261.49      
12 Eu 1560 1452 261.49      
13 Eu 994 925 787.71      
13 Eu 994 925 787.71      
14 Eu 315 293 31.92      
14 Eu 315 293 31.92      

Unscaled Zero Point Vibrational Energy (zpe) 5033.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4683.7 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 MP3/6-31+G**
ABC
0.07279 0.07279 0.03639

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is D4h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 1.013 0.000
C2 1.013 0.000 0.000
C3 0.000 -1.013 0.000
C4 -1.013 0.000 0.000
F5 0.000 2.334 0.000
F6 2.334 0.000 0.000
F7 0.000 -2.334 0.000
F8 -2.334 0.000 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8
C11.43262.02601.43261.32092.54433.34692.5443
C21.43261.43262.02602.54431.32092.54433.3469
C32.02601.43261.43263.34692.54431.32092.5443
C41.43262.02601.43262.54433.34692.54431.3209
F51.32092.54433.34692.54433.30064.66783.3006
F62.54431.32092.54433.34693.30063.30064.6678
F73.34692.54431.32092.54434.66783.30063.3006
F82.54433.34692.54431.32093.30064.66783.3006

picture of tetrafluorcyclobutadiene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 90.000 C1 C2 F6 135.000
C1 C4 C3 90.000 C1 C4 F8 135.000
C2 C1 C4 90.000 C2 C1 F5 135.000
C2 C3 C4 90.000 C2 C3 F7 135.000
C3 C2 F6 135.000 C3 C4 F8 135.000
C4 C1 F5 135.000 C4 C3 F7 135.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability