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All results from a given calculation for ClONO (chlorine nitrite)

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-664.181304
Energy at 298.15K-664.182956
HF Energy-663.502991
Nuclear repulsion energy153.708857
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 MP3/cc-pVDZ
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' 1854 1757 227.94      
2 A' 919 871 14.23      
3 A' 689 653 134.36      
4 A' 605 573 46.63      
5 A' 279 265 0.06      
6 A" 360 342 2.09      

Unscaled Zero Point Vibrational Energy (zpe) 2353.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2230.5 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 MP3/cc-pVDZ
ABC
0.61865 0.15084 0.12127

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.230 -0.307 0.000
O2 0.000 0.928 0.000
N3 1.316 0.468 0.000
O4 1.462 -0.686 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.74272.66192.7188
O21.74271.39432.1774
N32.66191.39431.1632
O42.71882.17741.1632

picture of chlorine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 115.663 O2 N3 O4 116.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability