return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CCSD/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 CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-512.518605
Energy at 298.15K-512.518913
HF Energy-511.309809
Nuclear repulsion energy281.219112
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 CCSD/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 1591 1533 0.00      
2 A1 720 694 0.00      
3 A1 387 373 0.00      
4 B1 158 153 0.00      
5 B2 2158 2079 900.12      
6 B2 1040 1002 512.76      
7 B2 568 547 19.04      
8 E 1269 1223 266.99      
8 E 1269 1223 266.99      
9 E 615 593 18.88      
9 E 615 593 18.88      
10 E 552 532 0.57      
10 E 552 532 0.57      
11 E 79 76 0.02      
11 E 79 76 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5827.0 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5613.7 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 CCSD/aug-cc-pVDZ
ABC
0.18774 0.04069 0.04069

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.311
C3 0.000 0.000 -1.311
F4 0.000 1.087 2.078
F5 0.000 -1.087 2.078
F6 1.087 0.000 -2.078
F7 -1.087 0.000 -2.078

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.31101.31102.34522.34522.34522.3452
C21.31102.62201.33041.33043.55913.5591
C31.31102.62203.55913.55911.33041.3304
F42.34521.33043.55912.17404.43144.4314
F52.34521.33043.55912.17404.43144.4314
F62.34523.55911.33044.43144.43142.1740
F72.34523.55911.33044.43144.43142.1740

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.212 C1 C2 F5 125.212
C1 C3 F6 125.212 C1 C3 F7 125.212
C2 C1 C3 180.000 F4 C2 F5 109.577
F6 C3 F7 109.577
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability