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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-586.034187
Energy at 298.15K 
HF Energy-585.749068
Nuclear repulsion energy82.178710
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' 1621 1510 625.56      
2 A' 608 566 103.42      
3 A' 347 323 48.54      

Unscaled Zero Point Vibrational Energy (zpe) 1287.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1199.8 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
2.67006 0.17727 0.16623

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 -0.543 -0.973 0.000
N2 0.000 1.027 0.000
O3 1.154 1.170 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.07302.7341
N22.07301.1631
O32.73411.1631

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 112.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability