return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-589.178093
Energy at 298.15K 
HF Energy-588.679732
Nuclear repulsion energy85.641383
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 CCD/6-31+G**
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' 1875 1767 667.67      
2 A' 635 599 114.08      
3 A' 345 325 98.14      

Unscaled Zero Point Vibrational Energy (zpe) 1427.4 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1345.1 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 CCD/6-31+G**
ABC
2.84849 0.19579 0.18320

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.538 -0.910 0.000
N2 0.000 0.955 0.000
O3 1.143 1.098 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.94122.6187
N21.94121.1522
O32.61871.1522

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 113.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability