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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: CISD/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-176.090014
Energy at 298.15K 
HF Energy-175.665321
Nuclear repulsion energy55.262923
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/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 0.79 0i 0i 0.00      
1 0.33 1 1 0.00      
1 -0.02     0.00      
1 0.01     0.00      
1 0     -0.27      
1 0     0.56      
1 0     0.03      
1 0     0.00      
1 0     0.00      

Unscaled Zero Point Vibrational Energy (zpe) 0.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 0.2 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/daug-cc-pVDZ
B
0.32045

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVDZ

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 1.191
H4 0.000 0.000 -2.365

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.20361.28492.2709
C21.20362.48851.0673
F31.28492.48853.5558
H42.27091.06733.5558

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