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

using model chemistry: CCSD(T)=FULL/6-311G*

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 CCSD(T)=FULL/6-311G*
 hartrees
Energy at 0K-7010.153462
Energy at 298.15K 
HF Energy-7009.116446
Nuclear repulsion energy163.885832
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 CCSD(T)=FULL/6-311G*
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 2200 2200        
2 Σ 489 489        
3 Π 304 304        
3 Π 304 304        

Unscaled Zero Point Vibrational Energy (zpe) 1648.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1648.1 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 CCSD(T)=FULL/6-311G*
B
0.10514

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
I1 0.000 0.000 0.522
C2 0.000 0.000 -1.497
N3 0.000 0.000 -2.668

Atom - Atom Distances (Å)
  I1 C2 N3
I12.01913.1895
C22.01911.1703
N33.18951.1703

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