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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-512.779704
Energy at 298.15K-512.780133
HF Energy-511.447710
Nuclear repulsion energy284.545595
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/TZVP
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 1622 1537 0.00      
2 A1 746 707 0.00      
3 A1 402 381 0.00      
4 B1 163 154 0.00      
5 B2 2181 2066 908.10      
6 B2 1078 1021 540.09      
7 B2 595 564 19.54      
8 E 1309 1241 307.79      
8 E 1309 1241 307.79      
9 E 636 602 33.19      
9 E 636 602 33.19      
10 E 563 533 0.39      
10 E 563 533 0.39      
11 E 88 83 0.00      
11 E 88 83 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5988.7 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5674.3 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/TZVP
ABC
0.19144 0.04174 0.04174

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

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 1.294
C3 0.000 0.000 -1.294
F4 0.000 1.076 2.051
F5 0.000 -1.076 2.051
F6 1.076 0.000 -2.051
F7 -1.076 0.000 -2.051

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29431.29432.31632.31632.31632.3163
C21.29432.58861.31581.31583.51423.5142
C31.29432.58863.51423.51421.31581.3158
F42.31631.31583.51422.15294.37534.3753
F52.31631.31583.51422.15294.37534.3753
F62.31633.51421.31584.37534.37532.1529
F72.31633.51421.31584.37534.37532.1529

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.104 C1 C2 F5 125.104
C1 C3 F6 125.104 C1 C3 F7 125.104
C2 C1 C3 180.000 F4 C2 F5 109.792
F6 C3 F7 109.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability