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

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-589.276452
Energy at 298.15K 
HF Energy-588.744994
Nuclear repulsion energy83.445959
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 MP2/TZVP
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' 1871 1774 514.27 4.40 0.74 0.85
2 A' 591 560 91.82 5.25 0.25 0.40
3 A' 326 309 72.02 21.53 0.38 0.55

Unscaled Zero Point Vibrational Energy (zpe) 1393.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1321.1 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 MP2/TZVP
ABC
2.90916 0.18068 0.17011

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.529 -0.968 0.000
N2 0.000 1.000 0.000
O3 1.125 1.181 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.03772.7121
N22.03771.1395
O32.71211.1395

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 114.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability