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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: CCSD/aug-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 CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-176.135844
Energy at 298.15K 
HF Energy-175.662057
Nuclear repulsion energy54.751191
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/aug-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 0.64 0i 0i 0.00      
1 0.44 1 1 0.00      
1 -0.07     0.00      
1 0 0i 0i 0.00      
1 0     -0.27      
1 0     0.57      
1 0     0.03      
1 0     0.00      
1 0     0.00      

Unscaled Zero Point Vibrational Energy (zpe) 0.1 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 0.1 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/aug-cc-pVDZ
B
0.31449

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.095
C2 0.000 0.000 -1.311
F3 0.000 0.000 1.202
H4 0.000 0.000 -2.385

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.21571.29672.2899
C21.21572.51241.0743
F31.29672.51243.5867
H42.28991.07433.5867

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