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

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-664.187274
Energy at 298.15K-664.188607
HF Energy-663.495527
Nuclear repulsion energy151.238207
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/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' 1721 1639 209.67      
2 A' 863 822 16.86      
3 A' 637 607 18.13      
4 A' 320 305 212.42      
5 A' 249 237 0.82      
6 A" 364 347 1.77      

Unscaled Zero Point Vibrational Energy (zpe) 2076.8 cm-1
Scaled (by 0.9525) 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/cc-pVDZ
ABC
0.58859 0.14744 0.11791

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.247 -0.256 0.000
O2 0.000 0.959 0.000
N3 1.372 0.401 0.000
O4 1.449 -0.766 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.74132.70052.7441
O21.74131.48122.2533
N32.70051.48121.1701
O42.74412.25331.1701

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 113.616 O2 N3 O4 115.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability