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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: QCISD(T)=FULL/Sadlej_pVTZ

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/Sadlej_pVTZ
 hartrees
Energy at 0K-176.216269
Energy at 298.15K 
HF Energy-175.688177
Nuclear repulsion energy54.795030
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/Sadlej_pVTZ
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 3431 3431        
2 Σ 2240 2240        
3 Σ 1045 1045        
4 Π 515 515        
4 Π 515 515        
5 Π 263 263        
5 Π 263 263        

Unscaled Zero Point Vibrational Energy (zpe) 4136.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4136.2 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/Sadlej_pVTZ
B
0.31498

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Sadlej_pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.090
C2 0.000 0.000 -1.311
F3 0.000 0.000 1.200
H4 0.000 0.000 -2.390

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.22071.28962.3000
C21.22072.51031.0793
F31.28962.51033.5896
H42.30001.07933.5896

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