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All results from a given calculation for ICN (Cyanogen iodide)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.067769
HF Energy0.067769
Nuclear repulsion energy44.787296
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 AM1
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 2486 2371 7.36      
2 Σ 564 538 0.83      
3 Π 408 389 0.06      
3 Π 408 389 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 1933.0 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1843.1 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 AM1
B
0.11285

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
I1 0.000 0.000 0.503
C2 0.000 0.000 -1.424
N3 0.000 0.000 -2.586

Atom - Atom Distances (Å)
  I1 C2 N3
I11.92703.0893
C21.92701.1623
N33.08931.1623

picture of Cyanogen iodide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
I1 C2 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability