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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: CISD/STO-3G

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 CISD/STO-3G
 hartrees
Energy at 0K-173.476490
Energy at 298.15K 
HF Energy-173.302998
Nuclear repulsion energy54.010151
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 CISD/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 0.74 0 0 0.00      
1 -0.05 1 1 0.00      
1 -0.01     0.00      
1 0.01     0.00      
1 0     0.29      
1 0     0.54      
1 0     -0.04      
1 0     0.00      
1 0     0.00      

Unscaled Zero Point Vibrational Energy (zpe) 0.4 cm-1
Scaled (by 1) 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 CISD/STO-3G
B
0.30609

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.117
C2 0.000 0.000 -1.320
F3 0.000 0.000 1.225
H4 0.000 0.000 -2.399

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.20251.34222.2820
C21.20252.54461.0795
F31.34222.54463.6242
H42.28201.07953.6242

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