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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-512.414427
Energy at 298.15K-512.414844
HF Energy-511.276985
Nuclear repulsion energy282.270502
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/cc-pVDZ
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 1612 1546 0.00      
2 A1 738 708 0.00      
3 A1 395 379 0.00      
4 B1 159 152 0.00      
5 B2 2176 2088 876.95      
6 B2 1063 1020 510.02      
7 B2 585 561 19.99      
8 E 1319 1266 288.20      
8 E 1319 1266 288.20      
9 E 641 615 31.85      
9 E 641 615 31.85      
10 E 554 531 2.86      
10 E 554 531 2.86      
11 E 94 90 0.05      
11 E 94 90 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 5970.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5727.9 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 QCISD/cc-pVDZ
ABC
0.18986 0.04089 0.04089

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

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 1.311
C3 0.000 0.000 -1.311
F4 0.000 1.081 2.073
F5 0.000 -1.081 2.073
F6 1.081 0.000 -2.073
F7 -1.081 0.000 -2.073

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.31111.31112.33802.33802.33802.3380
C21.31112.62221.32251.32253.55263.5526
C31.31112.62223.55263.55261.32251.3225
F42.33801.32253.55262.16194.41904.4190
F52.33801.32253.55262.16194.41904.4190
F62.33803.55261.32254.41904.41902.1619
F72.33803.55261.32254.41904.41902.1619

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.181 C1 C2 F5 125.181
C1 C3 F6 125.181 C1 C3 F7 125.181
C2 C1 C3 180.000 F4 C2 F5 109.637
F6 C3 F7 109.637
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability