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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

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

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-pVDZ
 hartrees
Energy at 0K-512.522622
Energy at 298.15K-512.522860
HF Energy-511.309422
Nuclear repulsion energy280.982960
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-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 A1 1571 1522 0.00      
2 A1 717 695 0.00      
3 A1 386 374 0.00      
4 B1 154 149 0.00      
5 B2 2122 2057 1032.47      
6 B2 1026 995 538.00      
7 B2 569 551 21.16      
8 E 1229 1191 280.11      
8 E 1229 1191 280.11      
9 E 620 601 18.60      
9 E 620 601 18.60      
10 E 549 532 2.01      
10 E 549 532 2.01      
11 E 65 63 0.02      
11 E 65 63 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5734.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5558.1 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-pVDZ
ABC
0.18813 0.04056 0.04056

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

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 1.310
C3 0.000 0.000 -1.310
F4 0.000 1.086 2.082
F5 0.000 -1.086 2.082
F6 1.086 0.000 -2.082
F7 -1.086 0.000 -2.082

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.31041.31042.34862.34862.34862.3486
C21.31042.62081.33241.33243.56243.5624
C31.31042.62083.56243.56241.33241.3324
F42.34861.33243.56242.17184.43914.4391
F52.34861.33243.56242.17184.43914.4391
F62.34863.56241.33244.43914.43912.1718
F72.34863.56241.33244.43914.43912.1718

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.413 C1 C2 F5 125.413
C1 C3 F6 125.413 C1 C3 F7 125.413
C2 C1 C3 180.000 F4 C2 F5 109.175
F6 C3 F7 109.175
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability