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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: HF/LANL2DZ

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 HF/LANL2DZ
 hartrees
Energy at 0K-175.619438
Energy at 298.15K 
HF Energy-175.619438
Nuclear repulsion energy55.199450
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 HF/LANL2DZ
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 1 1 0.00      
1 0.61     0.00      
1 0 0   0.00      
1 0.05     0.00      
1 0     -0.28      
1 0     0.54      
1 0     0.04      
1 0     0.00      
1 0     0.00      

Unscaled Zero Point Vibrational Energy (zpe) 0.3 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 0.3 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 HF/LANL2DZ
B
0.31963

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.108
C2 0.000 0.000 -1.295
F3 0.000 0.000 1.196
H4 0.000 0.000 -2.347

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.18701.30482.2388
C21.18702.49181.0518
F31.30482.49183.5435
H42.23881.05183.5435

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 HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.383      
2 C -0.406      
3 F -0.256      
4 H 0.279      


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 -1.594 1.594
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.116 0.000 0.000
y 0.000 -17.116 0.000
z 0.000 0.000 -13.881
Traceless
 xyz
x -1.617 0.000 0.000
y 0.000 -1.617 0.000
z 0.000 0.000 3.235
Polar
3z2-r26.470
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 1.137 0.000 0.000
y 0.000 1.137 0.000
z 0.000 0.000 4.323


<r2> (average value of r2) Å2
<r2> 38.546
(<r2>)1/2 6.209