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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP3=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 MP3=FULL/3-21G
 hartrees
Energy at 0K-509.219665
Energy at 298.15K-509.220012
HF Energy-508.481511
Nuclear repulsion energy278.941143
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/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 1602 1602 0.00      
2 A1 717 717 0.00      
3 A1 386 386 0.00      
4 B1 159 159 0.00      
5 B2 2203 2203 616.24      
6 B2 1059 1059 318.95      
7 B2 561 561 22.16      
8 E 1322 1322 210.55      
8 E 1322 1322 210.55      
9 E 677 677 57.71      
9 E 677 677 57.71      
10 E 557 557 0.79      
10 E 557 557 0.79      
11 E 74 74 0.03      
11 E 74 74 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 5973.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5973.4 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/3-21G
ABC
0.18242 0.04040 0.04040

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=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 1.296
C3 0.000 0.000 -1.296
F4 0.000 1.103 2.086
F5 0.000 -1.103 2.086
F6 1.103 0.000 -2.086
F7 -1.103 0.000 -2.086

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29651.29652.35962.35962.35962.3596
C21.29652.59291.35631.35633.55783.5578
C31.29652.59293.55783.55781.35631.3563
F42.35961.35633.55782.20554.45414.4541
F52.35961.35633.55782.20554.45414.4541
F62.35963.55781.35634.45414.45412.2055
F72.35963.55781.35634.45414.45412.2055

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.605 C1 C2 F5 125.605
C1 C3 F6 125.605 C1 C3 F7 125.605
C2 C1 C3 180.000 F4 C2 F5 108.790
F6 C3 F7 108.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability