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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-512.301750
Energy at 298.15K-512.302074
HF Energy-511.247012
Nuclear repulsion energy282.761299
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 CCD/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 1641 1553 0.00      
2 A1 740 701 0.00      
3 A1 393 372 0.00      
4 B1 162 153 0.00      
5 B2 2206 2088 791.49      
6 B2 1084 1026 469.59      
7 B2 576 546 18.97      
8 E 1344 1272 272.77      
8 E 1344 1272 272.77      
9 E 620 587 35.33      
9 E 620 587 35.33      
10 E 556 526 0.50      
10 E 556 526 0.50      
11 E 81 77 0.01      
11 E 81 77 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 6001.7 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5680.6 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 CCD/6-31G*
ABC
0.18870 0.04126 0.04126

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.300
C3 0.000 0.000 -1.300
F4 0.000 1.084 2.063
F5 0.000 -1.084 2.063
F6 1.084 0.000 -2.063
F7 -1.084 0.000 -2.063

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30031.30032.33022.33022.33022.3302
C21.30032.60061.32541.32543.53343.5334
C31.30032.60063.53343.53341.32541.3254
F42.33021.32543.53342.16844.40104.4010
F52.33021.32543.53342.16844.40104.4010
F62.33023.53341.32544.40104.40102.1684
F72.33023.53341.32544.40104.40102.1684

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.110 C1 C2 F5 125.110
C1 C3 F6 125.110 C1 C3 F7 125.110
C2 C1 C3 180.000 F4 C2 F5 109.779
F6 C3 F7 109.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability