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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-176.099255
Energy at 298.15K 
HF Energy-175.639895
Nuclear repulsion energy54.897697
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 CCSD(T)=FULL/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 3507 3405        
2 Σ 2303 2236        
3 Σ 1065 1033        
4 Π 564 548        
4 Π 564 548        
5 Π 338 328        
5 Π 338 328        

Unscaled Zero Point Vibrational Energy (zpe) 4339.5 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 4212.3 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 CCSD(T)=FULL/6-31G*
B
0.31618

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.097
C2 0.000 0.000 -1.306
F3 0.000 0.000 1.200
H4 0.000 0.000 -2.374

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.20891.29692.2764
C21.20892.50581.0676
F31.29692.50583.5733
H42.27641.06763.5733

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