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All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: LSDA/3-21G

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/3-21G
 hartrees
Energy at 0K-174.682977
Energy at 298.15K-174.682872
Nuclear repulsion energy55.063523
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/3-21G
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 3454 3397 97.51      
2 Σ 2353 2314 56.79      
3 Σ 1121 1102 41.54      
4 Π 703 692 63.53      
4 Π 703 692 63.53      
5 Π 466 458 0.32      
5 Π 466 458 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 4632.7 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 4556.7 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/3-21G
B
0.31819

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.098
C2 0.000 0.000 -1.301
F3 0.000 0.000 1.196
H4 0.000 0.000 -2.371

Atom - Atom Distances (Å)
  C1 C2 F3 H4
C11.20291.29412.2725
C21.20292.49701.0696
F31.29412.49703.5666
H42.27251.06963.5666

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/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.052      
2 C -0.106      
3 F -0.212      
4 H 0.266      


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 -0.487 0.487
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.628 0.000 0.000
y 0.000 -16.628 0.000
z 0.000 0.000 -12.835
Traceless
 xyz
x -1.897 0.000 0.000
y 0.000 -1.897 0.000
z 0.000 0.000 3.793
Polar
3z2-r27.587
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 0.895 0.000 0.000
y 0.000 0.895 0.000
z 0.000 0.000 4.226


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