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All results from a given calculation for ClNO (Nitrosyl chloride)

using model chemistry: CCD/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/daug-cc-pVTZ
 hartrees
Energy at 0K-589.417136
Energy at 298.15K 
HF Energy-588.772325
Nuclear repulsion energy86.236419
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 CCD/daug-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 A' 1900 1900 712.89      
2 A' 637 637 126.65      
3 A' 356 356 110.32      

Unscaled Zero Point Vibrational Energy (zpe) 1446.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1446.1 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 CCD/daug-cc-pVTZ
ABC
2.92640 0.19705 0.18462

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.527 -0.914 0.000
N2 0.000 0.959 0.000
O3 1.121 1.103 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.94512.6044
N21.94511.1299
O32.60441.1299

picture of Nitrosyl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 113.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability