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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-664.155672
Energy at 298.15K-664.157099
HF Energy-663.455905
Nuclear repulsion energy152.072382
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=FULL/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' 1688 1577 195.63      
2 A' 870 813 17.84      
3 A' 660 617 19.26      
4 A' 393 367 212.87      
5 A' 256 239 0.17      
6 A" 368 344 1.64      

Unscaled Zero Point Vibrational Energy (zpe) 2116.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1978.1 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 MP2=FULL/6-31G**
ABC
0.58804 0.15048 0.11982

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.234 -0.244 0.000
O2 0.000 0.955 0.000
N3 1.364 0.396 0.000
O4 1.429 -0.783 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.72062.67652.7180
O21.72061.47432.2504
N32.67651.47431.1812
O42.71802.25041.1812

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 113.579 O2 N3 O4 115.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability