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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-513.076313
Energy at 298.15K-513.069206
HF Energy-511.237291
Nuclear repulsion energy288.130145
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 CBS-Q
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 1748 1748 0.00      
2 A1 807 807 0.00      
3 A1 429 429 0.00      
4 B1 176 176 0.00      
5 B2 2332 2332 1234.74      
6 B2 1151 1151 686.61      
7 B2 639 639 24.29      
8 E 1432 1432 343.54      
8 E 1432 1432 343.54      
9 E 740 740 50.79      
9 E 740 740 50.79      
10 E 613 613 2.05      
10 E 613 613 2.05      
11 E 110 110 0.00      
11 E 110 110 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6535.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6535.2 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 CBS-Q
ABC
0.19133 0.04109 0.04109

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

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 1.285
C3 0.000 0.000 -1.285
F4 0.000 1.057 2.034
F5 0.000 -1.057 2.034
F6 1.057 0.000 -2.034
F7 -1.057 0.000 -2.034

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28531.28532.29192.29192.29192.2919
C21.28532.57071.29501.29503.48323.4832
C31.28532.57073.48323.48321.29501.2950
F42.29191.29503.48322.11384.33324.3332
F52.29191.29503.48322.11384.33324.3332
F62.29193.48321.29504.33324.33322.1138
F72.29193.48321.29504.33324.33322.1138

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.297 C1 C2 F5 125.297
C1 C3 F6 125.297 C1 C3 F7 125.297
C2 C1 C3 180.000 F4 C2 F5 109.406
F6 C3 F7 109.406
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability