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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: QCISD/6-31G*

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 QCISD/6-31G*
 hartrees
Energy at 0K-176.073766
Energy at 298.15K 
HF Energy-175.640410
Nuclear repulsion energy54.970606
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 QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 3524 3356 72.66      
2 Σ 2334 2222 76.85      
3 Σ 1072 1021 68.29      
4 Π 580 553 41.98      
4 Π 580 553 41.98      
5 Π 343 327 7.69      
5 Π 343 327 7.69      

Unscaled Zero Point Vibrational Energy (zpe) 4388.4 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4179.0 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 QCISD/6-31G*
B
0.31704

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.099
C2 0.000 0.000 -1.304
F3 0.000 0.000 1.198
H4 0.000 0.000 -2.370

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.20531.29682.2718
C21.20532.50211.0665
F31.29682.50213.5686
H42.27181.06653.5686

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