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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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=FULLultrafine/6-311G*
 hartrees
Energy at 0K-513.394873
Energy at 298.15K 
HF Energy-512.964054
Nuclear repulsion energy283.910420
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=FULLultrafine/6-311G*
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 1590 1590 0.00      
2 A1 737 737 0.00      
3 A1 395 395 0.00      
4 B1 155 155 0.00      
5 B2 2141 2141 1009.57      
6 B2 1050 1050 560.74      
7 B2 588 588 20.96      
8 E 1261 1261 309.21      
8 E 1261 1261 309.21      
9 E 656 656 30.96      
9 E 656 656 30.96      
10 E 559 559 1.59      
10 E 559 559 1.59      
11 E 94 94 0.04      
11 E 94 94 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 5898.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5898.2 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 B2PLYP=FULLultrafine/6-311G*
ABC
0.19160 0.04147 0.04147

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

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 1.295
C3 0.000 0.000 -1.295
F4 0.000 1.076 2.059
F5 0.000 -1.076 2.059
F6 1.076 0.000 -2.059
F7 -1.076 0.000 -2.059

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29551.29552.32352.32352.32352.3235
C21.29552.59091.31951.31953.52313.5231
C31.29552.59093.52313.52311.31951.3195
F42.32351.31953.52312.15204.39074.3907
F52.32351.31953.52312.15204.39074.3907
F62.32353.52311.31954.39074.39072.1520
F72.32353.52311.31954.39074.39072.1520

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.370 C1 C2 F5 125.370
C1 C3 F6 125.370 C1 C3 F7 125.370
C2 C1 C3 180.000 F4 C2 F5 109.260
F6 C3 F7 109.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability