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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: QCISD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-176.081092
Energy at 298.15K 
HF Energy-175.642503
Nuclear repulsion energy54.983846
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/6-31G**
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 3554 3346 75.16      
2 Σ 2334 2197 79.15      
3 Σ 1072 1009 68.02      
4 Π 586 552 38.89      
4 Π 586 552 38.89      
5 Π 345 325 7.18      
5 Π 345 325 7.18      

Unscaled Zero Point Vibrational Energy (zpe) 4410.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4152.0 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/6-31G**
B
0.31711

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.099
C2 0.000 0.000 -1.304
F3 0.000 0.000 1.198
H4 0.000 0.000 -2.366

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.20561.29692.2668
C21.20562.50251.0612
F31.29692.50253.5637
H42.26681.06123.5637

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