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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: G3

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 G3
 hartrees
Energy at 0K-176.454624
Energy at 298.15K-176.450509
HF Energy-175.643180
Nuclear repulsion energy56.162899
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 HF/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 0 1 1 0.00      
1 0.68     0.00      
1 0.03     0.00      
1 0     0.00      
1 0     -0.27      
1 0     0.55      
1 0     0.04      
1 0     0.00      
1 0     0.00      

Unscaled Zero Point Vibrational Energy (zpe) 0.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 0.3 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/6-31G*
B
0.31685

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

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 -1.306
F3 0.000 0.000 1.198
H4 0.000 0.000 -2.369

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.21001.29372.2736
C21.21002.50371.0636
F31.29372.50373.5672
H42.27361.06363.5672

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