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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-512.400658
Energy at 298.15K-512.401120
HF Energy-511.277889
Nuclear repulsion energy282.837457
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 CCD/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1629 1558 0.00      
2 A1 745 713 0.00      
3 A1 398 381 0.00      
4 B1 161 154 0.00      
5 B2 2193 2098 851.09      
6 B2 1077 1030 510.16      
7 B2 590 565 20.01      
8 E 1339 1281 293.40      
8 E 1339 1281 293.40      
9 E 651 623 33.29      
9 E 651 623 33.29      
10 E 559 535 2.37      
10 E 559 535 2.37      
11 E 96 92 0.02      
11 E 96 92 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 6041.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5779.7 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 CCD/cc-pVDZ
ABC
0.19067 0.04104 0.04104

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.079 2.069
F5 0.000 -1.079 2.069
F6 1.079 0.000 -2.069
F7 -1.079 0.000 -2.069

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30961.30962.33342.33342.33342.3334
C21.30962.61921.31921.31923.54673.5467
C31.30962.61923.54673.54671.31921.3192
F42.33341.31923.54672.15734.41044.4104
F52.33341.31923.54672.15734.41044.4104
F62.33343.54671.31924.41044.41042.1573
F72.33343.54671.31924.41044.41042.1573

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.152 C1 C2 F5 125.152
C1 C3 F6 125.152 C1 C3 F7 125.152
C2 C1 C3 180.000 F4 C2 F5 109.696
F6 C3 F7 109.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability