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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: BLYP/daug-cc-pVTZ

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 BLYP/daug-cc-pVTZ
 hartrees
Energy at 0K-176.587928
Energy at 298.15K 
HF Energy-176.587928
Nuclear repulsion energy55.157319
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 BLYP/daug-cc-pVTZ
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 0.85     0.00      
1 0     0.00      
1 -0.04     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) 0.4 cm-1
Scaled (by 1) 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 BLYP/daug-cc-pVTZ
B
0.31922

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.097
C2 0.000 0.000 -1.299
F3 0.000 0.000 1.194
H4 0.000 0.000 -2.365

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.20201.29132.2674
C21.20202.49331.0653
F31.29132.49333.5587
H42.26741.06533.5587

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 BLYP/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.930      
2 C -0.961      
3 F -0.778      
4 H 0.808      


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 -0.576 0.576
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.274 0.000 0.000
y 0.000 -17.274 0.000
z 0.000 0.000 -13.287
Traceless
 xyz
x -1.993 0.000 0.000
y 0.000 -1.993 0.000
z 0.000 0.000 3.986
Polar
3z2-r27.973
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 3.042 0.000 0.000
y 0.000 3.042 0.000
z 0.000 0.000 5.231


<r2> (average value of r2) Å2
<r2> 38.568
(<r2>)1/2 6.210