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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-586.207380
Energy at 298.15K 
HF Energy-585.848120
Nuclear repulsion energy84.024051
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 CID/3-21G*
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' 1588 1478 534.28      
2 A' 617 574 132.87      
3 A' 345 321 95.10      

Unscaled Zero Point Vibrational Energy (zpe) 1275.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1186.7 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 CID/3-21G*
ABC
2.70728 0.18842 0.17616

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.546 -0.931 0.000
N2 0.000 0.985 0.000
O3 1.160 1.116 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.99152.6641
N21.99151.1672
O32.66411.1672

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 112.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability