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

using model chemistry: MP2/6-31G(2df,p)

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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-664.308138
Energy at 298.15K-664.309513
HF Energy-663.482748
Nuclear repulsion energy153.636258
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 MP2/6-31G(2df,p)
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' 1714 1619 190.48      
2 A' 868 820 14.50      
3 A' 672 635 16.00      
4 A' 329 311 210.17      
5 A' 261 246 7.11      
6 A" 365 345 0.82      

Unscaled Zero Point Vibrational Energy (zpe) 2104.7 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1987.9 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 MP2/6-31G(2df,p)
ABC
0.59268 0.15469 0.12267

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.218 -0.228 0.000
O2 0.000 0.956 0.000
N3 1.360 0.369 0.000
O4 1.398 -0.795 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.69842.64562.6760
O21.69841.48112.2405
N32.64561.48111.1648
O42.67602.24051.1648

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 112.452 O2 N3 O4 115.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability