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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-512.599994
Energy at 298.15K-512.600441
HF Energy-511.385026
Nuclear repulsion energy283.905565
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 QCISD/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 1613 1544 0.00      
2 A1 740 708 0.00      
3 A1 398 381 0.00      
4 B1 161 154 0.00      
5 B2 2171 2079 897.29      
6 B2 1072 1026 518.10      
7 B2 591 566 20.08      
8 E 1316 1260 298.18      
8 E 1316 1260 298.18      
9 E 649 621 34.31      
9 E 649 621 34.31      
10 E 562 538 1.42      
10 E 562 538 1.42      
11 E 97 93 0.02      
11 E 97 93 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5996.0 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 5740.6 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 QCISD/6-311G*
ABC
0.19120 0.04147 0.04147

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.301
C3 0.000 0.000 -1.301
F4 0.000 1.077 2.058
F5 0.000 -1.077 2.058
F6 1.077 0.000 -2.058
F7 -1.077 0.000 -2.058

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30111.30112.32282.32282.32282.3228
C21.30112.60211.31651.31653.52753.5275
C31.30112.60213.52753.52751.31651.3165
F42.32281.31653.52752.15434.38874.3887
F52.32281.31653.52752.15434.38874.3887
F62.32283.52751.31654.38874.38872.1543
F72.32283.52751.31654.38874.38872.1543

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.095 C1 C2 F5 125.095
C1 C3 F6 125.095 C1 C3 F7 125.095
C2 C1 C3 180.000 F4 C2 F5 109.811
F6 C3 F7 109.811
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability