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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-511.908911
Energy at 298.15K-511.908966
HF Energy-511.181673
Nuclear repulsion energy272.425584
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/SDD
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 1478 1427 0.00      
2 A1 641 619 0.00      
3 A1 349 337 0.00      
4 B1 150 145 0.00      
5 B2 2095 2022 876.66      
6 B2 917 886 408.25      
7 B2 502 485 26.57      
8 E 1092 1054 280.99      
8 E 1092 1054 280.99      
9 E 600 579 42.06      
9 E 600 579 42.06      
10 E 505 487 0.21      
10 E 505 487 0.21      
11 E 99 96 0.65      
11 E 99 96 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 5361.6 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5175.6 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/SDD
ABC
0.17324 0.03866 0.03866

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

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 1.318
C3 0.000 0.000 -1.318
F4 0.000 1.132 2.133
F5 0.000 -1.132 2.133
F6 1.132 0.000 -2.133
F7 -1.132 0.000 -2.133

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.31771.31772.41452.41452.41452.4145
C21.31772.63531.39471.39473.63143.6314
C31.31772.63533.63143.63141.39471.3947
F42.41451.39473.63142.26324.55624.5562
F52.41451.39473.63142.26324.55624.5562
F62.41453.63141.39474.55624.55622.2632
F72.41453.63141.39474.55624.55622.2632

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.771 C1 C2 F5 125.771
C1 C3 F6 125.771 C1 C3 F7 125.771
C2 C1 C3 180.000 F4 C2 F5 108.458
F6 C3 F7 108.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability