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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-512.123104
Energy at 298.15K-512.123660
HF Energy-511.250253
Nuclear repulsion energy285.555707
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 CISD/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 1709 1582 0.00      
2 A1 778 720 0.00      
3 A1 410 380 0.00      
4 B1 169 156 0.00      
5 B2 2283 2114 1062.39      
6 B2 1127 1043 558.32      
7 B2 602 558 21.98      
8 E 1395 1291 305.46      
8 E 1395 1291 305.46      
9 E 685 634 45.11      
9 E 685 634 45.11      
10 E 587 544 1.41      
10 E 587 544 1.41      
11 E 97 90 0.04      
11 E 97 90 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 6302.2 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5834.6 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 CISD/6-31G*
ABC
0.19332 0.04199 0.04199

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.289
C3 0.000 0.000 -1.289
F4 0.000 1.071 2.046
F5 0.000 -1.071 2.046
F6 1.071 0.000 -2.046
F7 -1.071 0.000 -2.046

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28861.28862.30912.30912.30912.3091
C21.28862.57721.31171.31173.50203.5020
C31.28862.57723.50203.50201.31171.3117
F42.30911.31173.50202.14244.36264.3626
F52.30911.31173.50202.14244.36264.3626
F62.30913.50201.31174.36264.36262.1424
F72.30913.50201.31174.36264.36262.1424

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.247 C1 C2 F5 125.247
C1 C3 F6 125.247 C1 C3 F7 125.247
C2 C1 C3 180.000 F4 C2 F5 109.506
F6 C3 F7 109.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability