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All results from a given calculation for HCCF+ (fluoroacetylene cation)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-176.066951
Energy at 298.15K 
HF Energy-175.640895
Nuclear repulsion energy55.069264
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 CCD/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 Σ 3533 3344 74.04      
2 Σ 2358 2232 76.98      
3 Σ 1081 1023 71.63      
4 Π 596 564 44.07      
4 Π 596 564 44.07      
5 Π 364 345 6.51      
5 Π 364 345 6.51      

Unscaled Zero Point Vibrational Energy (zpe) 4446.3 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4208.4 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 CCD/6-31G*
B
0.31821

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 -1.301
F3 0.000 0.000 1.196
H4 0.000 0.000 -2.367

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.20211.29512.2683
C21.20212.49721.0661
F31.29512.49723.5633
H42.26831.06613.5633

picture of fluoroacetylene cation 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