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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-664.350111
Energy at 298.15K-664.351819
HF Energy-663.490517
Nuclear repulsion energy156.143228
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=FULL/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' 1843 1843 200.67      
2 A' 930 930 20.46      
3 A' 724 724 137.19      
4 A' 650 650 42.02      
5 A' 292 292 0.01      
6 A" 363 363 0.87      

Unscaled Zero Point Vibrational Energy (zpe) 2400.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2400.9 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 MP3=FULL/6-31G(2df,p)
ABC
0.62858 0.15734 0.12584

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.206 -0.277 0.000
O2 0.000 0.917 0.000
N3 1.303 0.438 0.000
O4 1.423 -0.713 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.69712.60872.6649
O21.69711.38812.1642
N32.60871.38811.1578
O42.66492.16421.1578

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 115.095 O2 N3 O4 116.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability