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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-511.848276
Energy at 298.15K-511.848330
HF Energy-511.069584
Nuclear repulsion energy274.326434
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 QCISD/6-31G
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 1529 1473 0.00      
2 A1 669 645 0.00      
3 A1 359 346 0.00      
4 B1 153 148 0.00      
5 B2 2152 2074 574.21      
6 B2 977 941 305.51      
7 B2 518 499 23.54      
8 E 1219 1175 211.72      
8 E 1219 1175 211.72      
9 E 588 566 33.76      
9 E 588 566 33.76      
10 E 507 489 2.75      
10 E 507 489 2.75      
11 E 75 73 0.75      
11 E 75 73 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 5568.0 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 5365.3 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 QCISD/6-31G
ABC
0.17346 0.03940 0.03940

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

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 1.312
C3 0.000 0.000 -1.312
F4 0.000 1.131 2.109
F5 0.000 -1.131 2.109
F6 1.131 0.000 -2.109
F7 -1.131 0.000 -2.109

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.31171.31172.39302.39302.39302.3930
C21.31172.62331.38361.38363.60263.6026
C31.31172.62333.60263.60261.38361.3836
F42.39301.38363.60262.26174.51084.5108
F52.39301.38363.60262.26174.51084.5108
F62.39303.60261.38364.51084.51082.2617
F72.39303.60261.38364.51084.51082.2617

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.182 C1 C2 F5 125.182
C1 C3 F6 125.182 C1 C3 F7 125.182
C2 C1 C3 180.000 F4 C2 F5 109.635
F6 C3 F7 109.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability