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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVTZ
 hartrees
Energy at 0K-512.990829
Energy at 298.15K-512.991316
HF Energy-511.450385
Nuclear repulsion energy285.918865
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 CCSD=FULL/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 1639 1554 0.00      
2 A1 758 718 0.00      
3 A1 405 384 0.00      
4 B1 164 155 0.00      
5 B2 2200 2086 952.38      
6 B2 1093 1037 523.89      
7 B2 602 571 19.94      
8 E 1334 1265 273.20      
8 E 1334 1265 273.20      
9 E 659 624 24.17      
9 E 659 624 24.17      
10 E 571 541 1.50      
10 E 571 541 1.50      
11 E 88 83 0.01      
11 E 88 83 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 6081.8 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 5766.2 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 CCSD=FULL/cc-pVTZ
ABC
0.19406 0.04205 0.04205

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/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 1.069 2.044
F5 0.000 -1.069 2.044
F6 1.069 0.000 -2.044
F7 -1.069 0.000 -2.044

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29091.29092.30672.30672.30672.3067
C21.29092.58171.30771.30773.50203.5020
C31.29092.58173.50203.50201.30771.3077
F42.30671.30773.50202.13834.35864.3586
F52.30671.30773.50202.13834.35864.3586
F62.30673.50201.30774.35864.35862.1383
F72.30673.50201.30774.35864.35862.1383

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.160 C1 C2 F5 125.160
C1 C3 F6 125.160 C1 C3 F7 125.160
C2 C1 C3 180.000 F4 C2 F5 109.680
F6 C3 F7 109.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability