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: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-112.898130
Energy at 298.15K-112.898438
HF Energy-111.826607
Nuclear repulsion energy149.626787
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/CEP-121G*
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 1501 0.00      
2 A1 722 688 0.00      
3 A1 385 367 0.00      
4 B1 155 148 0.00      
5 B2 2094 1995 1051.60      
6 B2 1042 993 539.80      
7 B2 572 545 22.30      
8 E 1262 1203 323.15      
8 E 1262 1203 323.15      
9 E 602 574 32.85      
9 E 602 574 32.85      
10 E 544 518 1.43      
10 E 544 518 1.43      
11 E 95 91 0.08      
11 E 95 91 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 5776.1 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 5503.5 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 MP2/CEP-121G*
ABC
0.18747 0.04055 0.04055

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

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 1.309
C3 0.000 0.000 -1.309
F4 0.000 1.088 2.083
F5 0.000 -1.088 2.083
F6 1.088 0.000 -2.083
F7 -1.088 0.000 -2.083

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30931.30932.34972.34972.34972.3497
C21.30932.61871.33471.33473.56223.5622
C31.30932.61873.56223.56221.33471.3347
F42.34971.33473.56222.17564.44054.4405
F52.34971.33473.56222.17564.44054.4405
F62.34973.56221.33474.44054.44052.1756
F72.34973.56221.33474.44054.44052.1756

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.414 C1 C2 F5 125.414
C1 C3 F6 125.414 C1 C3 F7 125.414
C2 C1 C3 180.000 F4 C2 F5 109.173
F6 C3 F7 109.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability