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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-512.318523
Energy at 298.15K-512.318807
HF Energy-511.246073
Nuclear repulsion energy282.198432
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 1623 1546 0.00      
2 A1 733 698 0.00      
3 A1 390 372 0.00      
4 B1 160 152 0.00      
5 B2 2187 2082 823.78      
6 B2 1070 1019 469.32      
7 B2 572 544 19.17      
8 E 1325 1262 269.17      
8 E 1325 1262 269.17      
9 E 610 581 34.52      
9 E 610 581 34.52      
10 E 551 525 0.65      
10 E 551 525 0.65      
11 E 80 76 0.02      
11 E 80 76 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5933.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5650.5 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 QCISD/6-31G*
ABC
0.18800 0.04110 0.04110

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 1.302
C3 0.000 0.000 -1.302
F4 0.000 1.086 2.067
F5 0.000 -1.086 2.067
F6 1.086 0.000 -2.067
F7 -1.086 0.000 -2.067

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30201.30202.33492.33492.33492.3349
C21.30202.60401.32851.32853.53973.5397
C31.30202.60403.53973.53971.32851.3285
F42.33491.32853.53972.17254.41004.4100
F52.33491.32853.53972.17254.41004.4100
F62.33493.53971.32854.41004.41002.1725
F72.33493.53971.32854.41004.41002.1725

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.150 C1 C2 F5 125.150
C1 C3 F6 125.150 C1 C3 F7 125.150
C2 C1 C3 180.000 F4 C2 F5 109.699
F6 C3 F7 109.699
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability