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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-176.337871
Energy at 298.15K 
HF Energy-175.712534
Nuclear repulsion energy55.550908
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/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 Σ 3518 3370        
2 Σ 2299 2202        
3 Σ 1081 1036        
4 Π 590 566        
4 Π 590 566        
5 Π 385 369        
5 Π 385 369        

Unscaled Zero Point Vibrational Energy (zpe) 4424.3 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 4238.5 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/cc-pVTZ
B
0.32368

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.093
C2 0.000 0.000 -1.292
F3 0.000 0.000 1.185
H4 0.000 0.000 -2.347

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.19891.27812.2535
C21.19892.47701.0546
F31.27812.47703.5316
H42.25351.05463.5316

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