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

using model chemistry: QCISD/STO-3G

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 QCISD/STO-3G
 hartrees
Energy at 0K-189.313033
Energy at 298.15K-189.312566
HF Energy-189.113154
Nuclear repulsion energy52.477781
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 QCISD/STO-3G
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 2324 2324 0.05      
2 Σ 1002 1002 7.12      
3 Π 377 377 3.41      
3 Π 377 377 3.41      

Unscaled Zero Point Vibrational Energy (zpe) 2040.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2040.3 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 QCISD/STO-3G
B
0.31449

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.167
F2 0.000 0.000 1.184
N3 0.000 0.000 -1.380

Atom - Atom Distances (Å)
  C1 F2 N3
C11.35121.2127
F21.35122.5639
N31.21272.5639

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 QCISD/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.194      
2 F -0.036      
3 N -0.158      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 35.370
(<r2>)1/2 5.947