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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP2=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-512.408364
Energy at 298.15K-512.408769
HF Energy-511.277208
Nuclear repulsion energy282.360761
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 MP2=FULL/cc-pVDZ
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 1601 1522 0.00      
2 A1 740 703 0.00      
3 A1 396 376 0.00      
4 B1 155 148 0.00      
5 B2 2147 2041 988.07      
6 B2 1059 1006 530.58      
7 B2 589 560 22.47      
8 E 1297 1232 302.27      
8 E 1297 1232 302.27      
9 E 653 620 32.09      
9 E 653 620 32.09      
10 E 554 527 4.43      
10 E 554 527 4.43      
11 E 88 83 0.20      
11 E 88 83 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 5934.8 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 5640.5 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 MP2=FULL/cc-pVDZ
ABC
0.19070 0.04085 0.04085

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

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 1.310
C3 0.000 0.000 -1.310
F4 0.000 1.079 2.075
F5 0.000 -1.079 2.075
F6 1.079 0.000 -2.075
F7 -1.079 0.000 -2.075

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.31011.31012.33872.33872.33872.3387
C21.31012.62021.32231.32233.55293.5529
C31.31012.62023.55293.55291.32231.3223
F42.33871.32233.55292.15714.42164.4216
F52.33871.32233.55292.15714.42164.4216
F62.33873.55291.32234.42164.42162.1571
F72.33873.55291.32234.42164.42162.1571

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.348 C1 C2 F5 125.348
C1 C3 F6 125.348 C1 C3 F7 125.348
C2 C1 C3 180.000 F4 C2 F5 109.303
F6 C3 F7 109.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability