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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-512.320566
Energy at 298.15K-512.320914
HF Energy-511.247904
Nuclear repulsion energy283.344913
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=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1648 1547 0.00      
2 A1 747 701 0.00      
3 A1 396 372 0.00      
4 B1 163 152 0.00      
5 B2 2207 2071 824.02      
6 B2 1092 1024 480.03      
7 B2 581 545 19.61      
8 E 1350 1267 275.65      
8 E 1350 1267 275.65      
9 E 627 588 35.65      
9 E 627 588 35.65      
10 E 560 525 0.83      
10 E 560 525 0.83      
11 E 81 76 0.01      
11 E 81 76 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 6034.5 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 5662.1 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 MP3=FULL/6-31G*
ABC
0.18969 0.04141 0.04141

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.000 0.000 1.298
C3 0.000 0.000 -1.298
F4 0.000 1.081 2.059
F5 0.000 -1.081 2.059
F6 1.081 0.000 -2.059
F7 -1.081 0.000 -2.059

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29831.29832.32582.32582.32582.3258
C21.29832.59651.32231.32233.52733.5273
C31.29832.59653.52733.52731.32231.3223
F42.32581.32233.52732.16284.39314.3931
F52.32581.32233.52732.16284.39314.3931
F62.32583.52731.32234.39314.39312.1628
F72.32583.52731.32234.39314.39312.1628

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.131 C1 C2 F5 125.131
C1 C3 F6 125.131 C1 C3 F7 125.131
C2 C1 C3 180.000 F4 C2 F5 109.738
F6 C3 F7 109.738
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability