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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
 hartrees
Energy at 0K-176.467086
Energy at 298.15K 
HF Energy-176.467086
Nuclear repulsion energy55.403047
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 B3PW91/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 0.86     0.00      
1 0 1 1 0.00      
1 0     0.00      
1 -0.04     0.00      
1 0     -0.26      
1 0     0.57      
1 0     0.03      
1 0     0.00      
1 0     0.00      

Unscaled Zero Point Vibrational Energy (zpe) 0.4 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 0.4 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 B3PW91/6-31G*
B
0.32208

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

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 -1.295
F3 0.000 0.000 1.188
H4 0.000 0.000 -2.360

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.20091.28132.2661
C21.20092.48211.0652
F31.28132.48213.5474
H42.26611.06523.5474

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 B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.104      
2 C -0.149      
3 F -0.182      
4 H 0.226      


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 -0.531 0.531
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.393 0.000 0.000
y 0.000 -16.393 0.000
z 0.000 0.000 -12.313
Traceless
 xyz
x -2.040 0.000 0.000
y 0.000 -2.040 0.000
z 0.000 0.000 4.081
Polar
3z2-r28.162
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 1.321 0.000 0.000
y 0.000 1.321 0.000
z 0.000 0.000 4.388


<r2> (average value of r2) Å2
<r2> 37.759
(<r2>)1/2 6.145