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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-512.296708
Energy at 298.15K-512.297028
HF Energy-511.247452
Nuclear repulsion energy283.030837
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 MP3/6-31G*
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 1645 1544 0.00      
2 A1 745 699 0.00      
3 A1 395 371 0.00      
4 B1 162 152 0.00      
5 B2 2203 2068 821.87      
6 B2 1089 1022 478.77      
7 B2 579 543 19.62      
8 E 1348 1265 275.09      
8 E 1348 1265 275.09      
9 E 619 581 35.76      
9 E 619 581 35.76      
10 E 558 523 0.70      
10 E 558 523 0.70      
11 E 78 73 0.01      
11 E 78 73 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 6010.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5641.8 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 MP3/6-31G*
ABC
0.18929 0.04132 0.04132

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

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 1.083 2.061
F5 0.000 -1.083 2.061
F6 1.083 0.000 -2.061
F7 -1.083 0.000 -2.061

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29971.29972.32842.32842.32842.3284
C21.29972.59941.32371.32373.53123.5312
C31.29972.59943.53123.53121.32371.3237
F42.32841.32373.53122.16514.39804.3980
F52.32841.32373.53122.16514.39804.3980
F62.32843.53121.32374.39804.39802.1651
F72.32843.53121.32374.39804.39802.1651

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.134 C1 C2 F5 125.134
C1 C3 F6 125.134 C1 C3 F7 125.134
C2 C1 C3 180.000 F4 C2 F5 109.731
F6 C3 F7 109.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability