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All results from a given calculation for ClCN (chlorocyanogen)

using model chemistry: CCSD(T)/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)/6-311G**
 hartrees
Energy at 0K-552.271089
Energy at 298.15K-552.270681
Nuclear repulsion energy74.122614
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)/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 2241 2162        
2 Σ 737 711        
3 Π 359 346        
3 Π 359 346        

Unscaled Zero Point Vibrational Energy (zpe) 1848.3 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 1783.0 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 CCSD(T)/6-311G**
B
0.19559

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.987
C2 0.000 0.000 -0.661
N3 0.000 0.000 -1.830

Atom - Atom Distances (Å)
  Cl1 C2 N3
Cl11.64782.8170
C21.64781.1693
N32.81701.1693

picture of chlorocyanogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 C2 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability