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: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-588.867148
Energy at 298.15K 
HF Energy-588.578081
Nuclear repulsion energy82.097914
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 CISD/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' 1797 1686 690.27      
2 A' 589 552 101.55      
3 A' 347 325 49.13      

Unscaled Zero Point Vibrational Energy (zpe) 1366.5 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1281.5 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 CISD/6-31G
ABC
2.74998 0.17586 0.16529

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.541 -0.979 0.000
N2 0.000 1.020 0.000
O3 1.150 1.187 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.07032.7482
N22.07031.1624
O32.74821.1624

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 113.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability