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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-513.287686
Energy at 298.15K 
HF Energy-512.890177
Nuclear repulsion energy281.900709
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 B2PLYP=FULLultrafine/aug-cc-pVDZ
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 1575 1515 0.00      
2 A1 720 693 0.00      
3 A1 386 371 0.00      
4 B1 154 148 0.00      
5 B2 2137 2056 1036.66      
6 B2 1024 986 559.15      
7 B2 568 546 20.32      
8 E 1219 1173 281.06      
8 E 1219 1173 281.06      
9 E 625 601 17.97      
9 E 625 601 17.97      
10 E 547 526 1.26      
10 E 547 526 1.26      
11 E 77 74 0.00      
11 E 77 74 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5749.3 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 5532.5 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
ABC
0.18906 0.04088 0.04088

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

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 1.303
C3 0.000 0.000 -1.303
F4 0.000 1.083 2.075
F5 0.000 -1.083 2.075
F6 1.083 0.000 -2.075
F7 -1.083 0.000 -2.075

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30331.30332.34032.34032.34032.3403
C21.30332.60661.32971.32973.54733.5473
C31.30332.60663.54733.54731.32971.3297
F42.34031.32973.54732.16644.42294.4229
F52.34031.32973.54732.16644.42294.4229
F62.34033.54731.32974.42294.42292.1664
F72.34033.54731.32974.42294.42292.1664

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.451 C1 C2 F5 125.451
C1 C3 F6 125.451 C1 C3 F7 125.451
C2 C1 C3 180.000 F4 C2 F5 109.098
F6 C3 F7 109.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability