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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-176.326521
Energy at 298.15K-176.322457
HF Energy-175.639962
Nuclear repulsion energy56.171273
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 CBS-Q
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 0.68     0.00      
1 0 1 1 0.00      
1 -0.03     0.00      
1 0     0.00      
1 0     0.28      
1 0     0.54      
1 0     -0.04      
1 0     0.00      
1 0     0.00      

Unscaled Zero Point Vibrational Energy (zpe) 0.3 cm-1
Scaled (by 1) 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 CBS-Q
B
0.31713

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.095
C2 0.000 0.000 -1.274
F3 0.000 0.000 1.172
H4 0.000 0.000 -2.332

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.17991.26642.2377
C21.17992.44631.0578
F31.26642.44633.5041
H42.23771.05783.5041

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