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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CID/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-512.620442
Energy at 298.15K-512.621144
HF Energy-511.443559
Nuclear repulsion energy288.796465
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 CID/6-311+G(3df,2p)
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 1706 1576 0.00      
2 A1 796 736 0.00      
3 A1 421 389 0.00      
4 B1 173 159 0.00      
5 B2 2266 2094 1201.59      
6 B2 1144 1057 619.69      
7 B2 628 580 23.61      
8 E 1395 1289 298.02      
8 E 1395 1289 298.02      
9 E 723 668 25.71      
9 E 723 668 25.71      
10 E 603 557 1.37      
10 E 603 557 1.37      
11 E 102 94 0.00      
11 E 102 94 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6389.3 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5903.7 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 CID/6-311+G(3df,2p)
ABC
0.19897 0.04278 0.04278

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

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 1.282
C3 0.000 0.000 -1.282
F4 0.000 1.056 2.027
F5 0.000 -1.056 2.027
F6 1.056 0.000 -2.027
F7 -1.056 0.000 -2.027

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28181.28182.28562.28562.28562.2856
C21.28182.56351.29241.29243.47323.4732
C31.28182.56353.47323.47321.29241.2924
F42.28561.29243.47322.11184.32044.3204
F52.28561.29243.47322.11184.32044.3204
F62.28563.47321.29244.32044.32042.1118
F72.28563.47321.29244.32044.32042.1118

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.217 C1 C2 F5 125.217
C1 C3 F6 125.217 C1 C3 F7 125.217
C2 C1 C3 180.000 F4 C2 F5 109.567
F6 C3 F7 109.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability