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All results from a given calculation for FCN (Cyanogen fluoride)

using model chemistry: HF/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 HF/3-21G*
 hartrees
Energy at 0K-190.637742
Energy at 298.15K-190.637593
Nuclear repulsion energy55.542667
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/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 2647 2389 63.90      
2 Σ 1146 1035 31.06      
3 Π 488 441 13.55      
3 Π 488 441 13.55      

Unscaled Zero Point Vibrational Energy (zpe) 2384.8 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2152.5 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/3-21G*
B
0.35199

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.165
F2 0.000 0.000 1.122
N3 0.000 0.000 -1.301

Atom - Atom Distances (Å)
  C1 F2 N3
C11.28701.1353
F21.28702.4223
N31.13532.4223

picture of Cyanogen fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.708      
2 F -0.325      
3 N -0.382      


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 1.776 1.776
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.775 0.000 0.000
y 0.000 -14.775 0.000
z 0.000 0.000 -20.473
Traceless
 xyz
x 2.849 0.000 0.000
y 0.000 2.849 0.000
z 0.000 0.000 -5.698
Polar
3z2-r2-11.397
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 0.906 0.000 0.000
y 0.000 0.906 0.000
z 0.000 0.000 2.816


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