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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-176.364117
Energy at 298.15K 
HF Energy-175.709514
Nuclear repulsion energy55.534729
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(T)=FULL/6-311+G(3df,2p)
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 3490 3490        
2 Σ 2277 2277        
3 Σ 1075 1075        
4 Π 596 596        
4 Π 596 596        
5 Π 384 384        
5 Π 384 384        

Unscaled Zero Point Vibrational Energy (zpe) 4401.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4401.0 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(T)=FULL/6-311+G(3df,2p)
B
0.32356

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.092
C2 0.000 0.000 -1.292
F3 0.000 0.000 1.184
H4 0.000 0.000 -2.354

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.20051.27632.2619
C21.20052.47681.0614
F31.27632.47683.5382
H42.26191.06143.5382

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