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

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-589.473137
Energy at 298.15K 
HF Energy-588.780413
Nuclear repulsion energy84.241074
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/aug-cc-pVQZ
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' 1873 1778 508.01 1.59 0.37 0.54
2 A' 591 561 96.65 6.34 0.08 0.14
3 A' 332 315 86.12 23.42 0.19 0.32

Unscaled Zero Point Vibrational Energy (zpe) 1397.7 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1327.4 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/aug-cc-pVQZ
ABC
2.90799 0.18510 0.17403

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.528 -0.954 0.000
N2 0.000 0.991 0.000
O3 1.121 1.159 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.01532.6798
N22.01531.1338
O32.67981.1338

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 113.669
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability