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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-512.718743
Energy at 298.15K-512.719200
HF Energy-511.385267
Nuclear repulsion energy284.026415
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 MP2=FULL/6-311G**
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 1602 1520 0.00      
2 A1 742 704 0.00      
3 A1 399 378 0.00      
4 B1 157 149 0.00      
5 B2 2144 2034 1005.32      
6 B2 1067 1012 542.01      
7 B2 595 564 22.30      
8 E 1292 1226 313.10      
8 E 1292 1226 313.10      
9 E 661 627 34.36      
9 E 661 627 34.36      
10 E 564 535 2.67      
10 E 564 535 2.67      
11 E 93 88 0.11      
11 E 93 88 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 5962.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5656.0 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 MP2=FULL/6-311G**
ABC
0.19198 0.04145 0.04145

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

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 1.075 2.059
F5 0.000 -1.075 2.059
F6 1.075 0.000 -2.059
F7 -1.075 0.000 -2.059

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29961.29962.32302.32302.32302.3230
C21.29962.59911.31631.31633.52673.5267
C31.29962.59913.52673.52671.31631.3163
F42.32301.31633.52672.14984.39034.3903
F52.32301.31633.52672.14984.39034.3903
F62.32303.52671.31634.39034.39032.1498
F72.32303.52671.31634.39034.39032.1498

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.253 C1 C2 F5 125.253
C1 C3 F6 125.253 C1 C3 F7 125.253
C2 C1 C3 180.000 F4 C2 F5 109.493
F6 C3 F7 109.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability