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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: QCISD(T)/aug-cc-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)/aug-cc-pVTZ
 hartrees
Energy at 0K-176.307197
Energy at 298.15K 
HF Energy-175.713649
Nuclear repulsion energy55.311699
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)/aug-cc-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 0.85     0.00      
1 0 1 1 0.00      
1 -0.04     0.00      
1 0     0.00      
1 0     -0.26      
1 0     0.58      
1 0     0.03      
1 0     0.00      
1 0     0.00      

Unscaled Zero Point Vibrational Energy (zpe) 0.4 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 0.4 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 QCISD(T)/aug-cc-pVTZ
B
0.32092

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.094
C2 0.000 0.000 -1.298
F3 0.000 0.000 1.190
H4 0.000 0.000 -2.359

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.20361.28382.2651
C21.20362.48731.0615
F31.28382.48733.5488
H42.26511.06153.5488

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