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All results from a given calculation for ONONO (Nitrosyl 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 C2V 1A1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-334.149196
Energy at 298.15K-334.151363
HF Energy-333.278913
Nuclear repulsion energy161.097747
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 A1 1896 1797 0.19      
2 A1 1090 1034 45.12      
3 A1 489 463 1.80      
4 A1 283 269 0.56      
5 A2 232 220 0.00      
6 B1 143 136 0.02      
7 B2 1839 1744 351.32      
8 B2 784 743 17.47      
9 B2 589 558 817.94      

Unscaled Zero Point Vibrational Energy (zpe) 3673.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3481.7 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
1.73019 0.09385 0.08902

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.421
N2 0.000 1.143 -0.455
N3 0.000 -1.143 -0.455
O4 0.000 2.115 0.187
O5 0.000 -2.115 0.187

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.43981.43982.12762.1276
N21.43982.28571.16463.3201
N31.43982.28573.32011.1646
O42.12761.16463.32014.2294
O52.12763.32011.16464.2294

picture of Nitrosyl nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 O4 109.105 O1 N3 O5 109.105
N2 O1 N3 105.078
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability