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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-589.491113
Energy at 298.15K-589.486731
HF Energy-588.680692
Nuclear repulsion energy87.218008
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 CBS-Q
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' 2152 2152 1188.69      
2 A' 666 666 190.49      
3 A' 301 301 282.10      

Unscaled Zero Point Vibrational Energy (zpe) 1559.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1559.2 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 CBS-Q
ABC
2.88672 0.17801 0.16767

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.514 -0.915 0.000
N2 0.000 0.958 0.000
O3 1.092 1.105 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.94242.5802
N21.94241.1014
O32.58021.1014

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 112.991
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability