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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-509.119806
Energy at 298.15K-509.120323
HF Energy-508.484214
Nuclear repulsion energy280.948986
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 CISD/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 1662 1553 0.00      
2 A1 745 696 0.00      
3 A1 397 371 0.00      
4 B1 163 152 0.00      
5 B2 2285 2135 824.33      
6 B2 1089 1018 377.80      
7 B2 577 540 25.14      
8 E 1360 1271 243.57      
8 E 1360 1271 243.57      
9 E 728 680 71.85      
9 E 728 680 71.85      
10 E 579 541 1.31      
10 E 579 541 1.31      
11 E 90 84 0.02      
11 E 90 84 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 6216.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5808.4 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 CISD/3-21G*
ABC
0.18537 0.04096 0.04096

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.286
C3 0.000 0.000 -1.286
F4 0.000 1.094 2.072
F5 0.000 -1.094 2.072
F6 1.094 0.000 -2.072
F7 -1.094 0.000 -2.072

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28571.28572.34342.34342.34342.3434
C21.28572.57141.34741.34743.53183.5318
C31.28572.57143.53183.53181.34741.3474
F42.34341.34743.53182.18794.42414.4241
F52.34341.34743.53182.18794.42414.4241
F62.34343.53181.34744.42414.42412.1879
F72.34343.53181.34744.42414.42412.1879

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.722 C1 C2 F5 125.722
C1 C3 F6 125.722 C1 C3 F7 125.722
C2 C1 C3 180.000 F4 C2 F5 108.556
F6 C3 F7 108.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability