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

using model chemistry: LSDA/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 LSDA/cc-pVTZ
 hartrees
Energy at 0K-191.735908
Energy at 298.15K-191.735751
Nuclear repulsion energy55.767548
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/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 Σ 2387 2361 111.76      
2 Σ 1110 1098 56.58      
3 Π 481 476 6.43      
3 Π 481 476 6.43      

Unscaled Zero Point Vibrational Energy (zpe) 2229.3 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 2205.0 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/cc-pVTZ
B
0.35544

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.146
F2 0.000 0.000 1.110
N3 0.000 0.000 -1.303

Atom - Atom Distances (Å)
  C1 F2 N3
C11.25621.1573
F21.25622.4134
N31.15732.4134

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 LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.112      
2 F -0.008      
3 N -0.104      


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 2.346 2.346
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.165 0.000 0.000
y 0.000 -15.165 0.000
z 0.000 0.000 -18.886
Traceless
 xyz
x 1.860 0.000 0.000
y 0.000 1.860 0.000
z 0.000 0.000 -3.720
Polar
3z2-r2-7.440
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 1.743 0.000 0.000
y 0.000 1.743 0.000
z 0.000 0.000 3.572


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