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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-505.783693
Energy at 298.15K-505.783570
HF Energy-505.686097
Nuclear repulsion energy274.746222
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 B2PLYP=FULL/STO-3G
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 1622 0.00      
2 A1 721 721 0.00      
3 A1 361 361 0.00      
4 B1 153 153 0.00      
5 B2 2154 2154 730.96      
6 B2 1107 1107 148.18      
7 B2 519 519 15.48      
8 E 1392 1392 97.47      
8 E 1392 1392 97.47      
9 E 590 590 20.11      
9 E 590 590 20.11      
10 E 532 532 0.01      
10 E 532 532 0.01      
11 E 94 94 0.23      
11 E 94 94 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 5925.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5925.0 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 B2PLYP=FULL/STO-3G
ABC
0.17619 0.03923 0.03923

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

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 1.323
C3 0.000 0.000 -1.323
F4 0.000 1.122 2.115
F5 0.000 -1.122 2.115
F6 1.122 0.000 -2.115
F7 -1.122 0.000 -2.115

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.32311.32312.39392.39392.39392.3939
C21.32312.64621.37321.37323.61623.6162
C31.32312.64623.61623.61621.37321.3732
F42.39391.37323.61622.24424.51724.5172
F52.39391.37323.61622.24424.51724.5172
F62.39393.61621.37324.51724.51722.2442
F72.39393.61621.37324.51724.51722.2442

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.200 C1 C2 F5 125.200
C1 C3 F6 125.200 C1 C3 F7 125.200
C2 C1 C3 180.000 F4 C2 F5 109.599
F6 C3 F7 109.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability