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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-509.232059
Energy at 298.15K-509.232352
HF Energy-508.480117
Nuclear repulsion energy278.083559
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 MP2=FULL/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 1577 1495 0.00      
2 A1 710 674 0.00      
3 A1 385 365 0.00      
4 B1 153 145 0.00      
5 B2 2164 2052 766.23      
6 B2 1040 986 347.16      
7 B2 563 533 22.72      
8 E 1283 1216 226.57      
8 E 1283 1216 226.57      
9 E 683 647 57.87      
9 E 683 647 57.87      
10 E 559 530 2.13      
10 E 559 530 2.13      
11 E 66 62 0.02      
11 E 66 62 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5887.2 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5581.1 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 MP2=FULL/3-21G*
ABC
0.18211 0.04009 0.04009

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.297
C3 0.000 0.000 -1.297
F4 0.000 1.104 2.096
F5 0.000 -1.104 2.096
F6 1.104 0.000 -2.096
F7 -1.104 0.000 -2.096

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29741.29742.36862.36862.36862.3686
C21.29742.59481.36211.36213.56823.5682
C31.29742.59483.56823.56821.36211.3621
F42.36861.36213.56822.20734.47274.4727
F52.36861.36213.56822.20734.47274.4727
F62.36863.56821.36214.47274.47272.2073
F72.36863.56821.36214.47274.47272.2073

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.880 C1 C2 F5 125.880
C1 C3 F6 125.880 C1 C3 F7 125.880
C2 C1 C3 180.000 F4 C2 F5 108.240
F6 C3 F7 108.240
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability