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: B2PLYP=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-513.516900
Energy at 298.15K-513.517304
HF Energy-513.022933
Nuclear repulsion energy284.464552
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=FULL/cc-pVTZ
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 1590 1520 0.00      
2 A1 742 709 0.00      
3 A1 396 378 0.00      
4 B1 156 149 0.00      
5 B2 2135 2041 1027.36      
6 B2 1056 1010 550.19      
7 B2 589 563 20.26      
8 E 1260 1204 277.68      
8 E 1260 1204 277.68      
9 E 647 618 21.30      
9 E 647 618 21.30      
10 E 558 534 1.47      
10 E 558 534 1.47      
11 E 86 82 0.03      
11 E 86 82 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 5882.9 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5622.9 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=FULL/cc-pVTZ
ABC
0.19235 0.04163 0.04163

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

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 1.293
C3 0.000 0.000 -1.293
F4 0.000 1.074 2.055
F5 0.000 -1.074 2.055
F6 1.074 0.000 -2.055
F7 -1.074 0.000 -2.055

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29281.29282.31892.31892.31892.3189
C21.29282.58561.31711.31713.51613.5161
C31.29282.58563.51613.51611.31711.3171
F42.31891.31713.51612.14784.38214.3821
F52.31891.31713.51612.14784.38214.3821
F62.31893.51611.31714.38214.38212.1478
F72.31893.51611.31714.38214.38212.1478

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.375 C1 C2 F5 125.375
C1 C3 F6 125.375 C1 C3 F7 125.375
C2 C1 C3 180.000 F4 C2 F5 109.251
F6 C3 F7 109.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability