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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP3=FULL/aug-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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-512.522759
Energy at 298.15K-512.523106
HF Energy-511.311244
Nuclear repulsion energy282.049304
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 MP3=FULL/aug-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 1608 1608 0.00      
2 A1 731 731 0.00      
3 A1 392 392 0.00      
4 B1 160 160 0.00      
5 B2 2169 2169 904.97      
6 B2 1058 1058 512.18      
7 B2 576 576 19.68      
8 E 1289 1289 270.44      
8 E 1289 1289 270.44      
9 E 626 626 19.51      
9 E 626 626 19.51      
10 E 559 559 0.72      
10 E 559 559 0.72      
11 E 78 78 0.01      
11 E 78 78 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5898.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5898.7 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 MP3=FULL/aug-cc-pVDZ
ABC
0.18922 0.04088 0.04088

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-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 1.309
C3 0.000 0.000 -1.309
F4 0.000 1.083 2.073
F5 0.000 -1.083 2.073
F6 1.083 0.000 -2.073
F7 -1.083 0.000 -2.073

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30911.30912.33912.33912.33912.3391
C21.30912.61821.32531.32533.55153.5515
C31.30912.61823.55153.55151.32531.3253
F42.33911.32533.55152.16554.42044.4204
F52.33911.32533.55152.16554.42044.4204
F62.33913.55151.32534.42044.42042.1655
F72.33913.55151.32534.42044.42042.1655

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 109.565
F6 C3 F7 109.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability