return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for ClNO (Nitrosyl chloride)

using model chemistry: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3MP2
 hartrees
Energy at 0K-589.499938
Energy at 298.15K-589.495568
HF Energy-588.679356
Nuclear repulsion energy87.738650
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 HF/6-31G*
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' 2106 1984 991.36      
2 A' 680 641 192.98      
3 A' 322 304 257.77      

Unscaled Zero Point Vibrational Energy (zpe) 1554.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1464.5 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=FULL/6-31G*
ABC
2.83357 0.18099 0.17012

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.538 -0.961 0.000
N2 0.000 0.997 0.000
O3 1.143 1.170 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.03052.7140
N22.03051.1556
O32.71401.1556

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 112.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability