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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at CISD/Def2TZVPP
 hartrees
Energy at 0K-512.650743
Energy at 298.15K-512.651437
HF Energy-511.479493
Nuclear repulsion energy288.239932
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 CISD/Def2TZVPP
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 1709 1709 0.00      
2 A1 795 795 0.00      
3 A1 420 420 0.00      
4 B1 172 172 0.00      
5 B2 2268 2268 1195.58      
6 B2 1142 1142 615.07      
7 B2 626 626 23.60      
8 E 1395 1395 306.59      
8 E 1395 1395 306.59      
9 E 718 718 29.84      
9 E 718 718 29.84      
10 E 600 600 1.91      
10 E 600 600 1.91      
11 E 105 105 0.02      
11 E 105 105 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 6383.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6383.1 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 CISD/Def2TZVPP
ABC
0.19811 0.04264 0.04264

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

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 1.283
C3 0.000 0.000 -1.283
F4 0.000 1.058 2.031
F5 0.000 -1.058 2.031
F6 1.058 0.000 -2.031
F7 -1.058 0.000 -2.031

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28261.28262.28982.28982.28982.2898
C21.28262.56531.29581.29583.47813.4781
C31.28262.56533.47813.47811.29581.2958
F42.28981.29583.47812.11634.32824.3282
F52.28981.29583.47812.11634.32824.3282
F62.28983.47811.29584.32824.32822.1163
F72.28983.47811.29584.32824.32822.1163

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.256 C1 C2 F5 125.256
C1 C3 F6 125.256 C1 C3 F7 125.256
C2 C1 C3 180.000 F4 C2 F5 109.489
F6 C3 F7 109.489
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability