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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-509.235844
Energy at 298.15K-509.236144
HF Energy-508.479629
Nuclear repulsion energy277.888035
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/3-21G
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 1573 1525 0.00      
2 A1 703 681 0.00      
3 A1 381 369 0.00      
4 B1 156 151 0.00      
5 B2 2177 2110 608.66      
6 B2 1038 1006 301.98      
7 B2 553 536 21.13      
8 E 1297 1257 201.96      
8 E 1297 1257 201.96      
9 E 667 647 55.38      
9 E 667 647 55.38      
10 E 549 532 0.80      
10 E 549 532 0.80      
11 E 75 73 0.02      
11 E 75 73 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5878.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5697.2 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/3-21G
ABC
0.18079 0.04013 0.04013

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

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 1.108 2.093
F5 0.000 -1.108 2.093
F6 1.108 0.000 -2.093
F7 -1.108 0.000 -2.093

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30011.30012.36812.36812.36812.3681
C21.30012.60011.36231.36233.56933.5693
C31.30012.60013.56933.56931.36231.3623
F42.36811.36233.56932.21544.46954.4695
F52.36811.36233.56932.21544.46954.4695
F62.36813.56931.36234.46954.46952.2154
F72.36813.56931.36234.46954.46952.2154

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.597 C1 C2 F5 125.597
C1 C3 F6 125.597 C1 C3 F7 125.597
C2 C1 C3 180.000 F4 C2 F5 108.805
F6 C3 F7 108.805
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability