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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-35.735854
Energy at 298.15K 
HF Energy-35.312393
Nuclear repulsion energy28.179521
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/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 0 1 1 0.00      
1 0.84     0.00      
1 -0.05     0.00      
1 0 0i   0.00      
1 0     -0.25      
1 0     0.60      
1 0     0.03      
1 0     0.00      
1 0     0.00      

Unscaled Zero Point Vibrational Energy (zpe) 0.4 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 0.4 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 MP2/CEP-121G*
B
0.31346

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.096
C2 0.000 0.000 -1.313
F3 0.000 0.000 1.204
H4 0.000 0.000 -2.381

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.21691.30052.2844
C21.21692.51741.0674
F31.30052.51743.5849
H42.28441.06743.5849

picture of Fluoroacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 180.000 C2 C1 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability