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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-512.118372
Energy at 298.15K-512.118933
HF Energy-511.250308
Nuclear repulsion energy285.637160
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 CID/6-31G*
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 1712 1581 0.00      
2 A1 779 719 0.00      
3 A1 410 379 0.00      
4 B1 169 156 0.00      
5 B2 2286 2111 1057.63      
6 B2 1129 1043 558.10      
7 B2 603 557 21.92      
8 E 1398 1291 305.53      
8 E 1398 1291 305.53      
9 E 686 634 45.19      
9 E 686 634 45.19      
10 E 588 543 1.37      
10 E 588 543 1.37      
11 E 97 90 0.03      
11 E 97 90 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 6312.1 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5830.5 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 CID/6-31G*
ABC
0.19341 0.04202 0.04202

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

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 1.288
C3 0.000 0.000 -1.288
F4 0.000 1.071 2.045
F5 0.000 -1.071 2.045
F6 1.071 0.000 -2.045
F7 -1.071 0.000 -2.045

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28831.28832.30842.30842.30842.3084
C21.28832.57661.31131.31133.50103.5010
C31.28832.57663.50103.50101.31131.3113
F42.30841.31133.50102.14194.36134.3613
F52.30841.31133.50102.14194.36134.3613
F62.30843.50101.31134.36134.36132.1419
F72.30843.50101.31134.36134.36132.1419

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.241 C1 C2 F5 125.241
C1 C3 F6 125.241 C1 C3 F7 125.241
C2 C1 C3 180.000 F4 C2 F5 109.518
F6 C3 F7 109.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability