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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: LSDA/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 LSDA/6-31G
 hartrees
Energy at 0K-175.582590
Energy at 298.15K-175.582148
Nuclear repulsion energy54.585598
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 LSDA/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 3460 3390 94.99      
2 Σ 2301 2254 60.07      
3 Σ 1045 1024 49.20      
4 Π 613 600 57.92      
4 Π 613 600 57.92      
5 Π 347 339 1.19      
5 Π 347 339 1.19      

Unscaled Zero Point Vibrational Energy (zpe) 4362.1 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 4273.6 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 LSDA/6-31G
B
0.31263

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.102
C2 0.000 0.000 -1.312
F3 0.000 0.000 1.207
H4 0.000 0.000 -2.385

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.21071.30892.2831
C21.21072.51961.0725
F31.30892.51963.5920
H42.28311.07253.5920

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
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.018      
2 C -0.012      
3 F -0.211      
4 H 0.241      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.905 0.905
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.533 0.000 0.000
y 0.000 -16.533 0.000
z 0.000 0.000 -12.949
Traceless
 xyz
x -1.792 0.000 0.000
y 0.000 -1.792 0.000
z 0.000 0.000 3.584
Polar
3z2-r27.168
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.087 0.000 0.000
y 0.000 1.087 0.000
z 0.000 0.000 4.487


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000