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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: SVWN/6-311G**

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 SVWN/6-311G**
 hartrees
Energy at 0K-175.685563
Energy at 298.15K 
HF Energy-175.685563
Nuclear repulsion energy55.764002
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 SVWN/6-311G**
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 3425 3390 114.04 23.44 0.25 0.40
2 Σ 2309 2285 126.87 36.43 0.20 0.33
3 Σ 1101 1090 78.56 8.97 0.23 0.37
4 Π 580 574 54.51 0.75 0.75 0.86
4 Π 580 574 54.51 0.75 0.75 0.86
5 Π 426 422 2.10 11.81 0.75 0.86
5 Π 426 422 2.10 11.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4424.2 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 4378.2 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 SVWN/6-311G**
B
0.32635

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.088
C2 0.000 0.000 -1.287
F3 0.000 0.000 1.178
H4 0.000 0.000 -2.357

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.19871.26632.2692
C21.19872.46501.0705
F31.26632.46503.5355
H42.26921.07053.5355

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 SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.086      
2 C -0.153      
3 F -0.086      
4 H 0.153      


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 -0.432 0.432
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.958 0.000 0.000
y 0.000 -16.958 0.000
z 0.000 0.000 -12.753
Traceless
 xyz
x -2.102 0.000 0.000
y 0.000 -2.102 0.000
z 0.000 0.000 4.204
Polar
3z2-r28.408
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 1.581 0.000 0.000
y 0.000 1.581 0.000
z 0.000 0.000 4.604


<r2> (average value of r2) Å2
<r2> 37.748
(<r2>)1/2 6.144