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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP2=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-513.041972
Energy at 298.15K-513.042394
HF Energy-511.456356
Nuclear repulsion energy285.105097
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/aug-cc-pVTZ
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 1602 1524 0.00      
2 A1 746 710 0.00      
3 A1 397 378 0.00      
4 B1 158 150 0.00      
5 B2 2151 2047 1053.13      
6 B2 1064 1012 548.20      
7 B2 590 562 22.56      
8 E 1268 1207 280.84      
8 E 1268 1207 280.84      
9 E 658 626 18.38      
9 E 658 626 18.38      
10 E 560 533 2.08      
10 E 560 533 2.08      
11 E 85 81 0.01      
11 E 85 81 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5925.1 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 5637.1 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 MP2=FULL/aug-cc-pVTZ
ABC
0.19355 0.04178 0.04178

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

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 1.291
C3 0.000 0.000 -1.291
F4 0.000 1.071 2.052
F5 0.000 -1.071 2.052
F6 1.071 0.000 -2.052
F7 -1.071 0.000 -2.052

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29141.29142.31442.31442.31442.3144
C21.29142.58271.31321.31323.51053.5105
C31.29142.58273.51053.51051.31321.3132
F42.31441.31323.51052.14124.37414.3741
F52.31441.31323.51052.14124.37414.3741
F62.31443.51051.31324.37414.37412.1412
F72.31443.51051.31324.37414.37412.1412

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.388 C1 C2 F5 125.388
C1 C3 F6 125.388 C1 C3 F7 125.388
C2 C1 C3 180.000 F4 C2 F5 109.223
F6 C3 F7 109.223
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability