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All results from a given calculation for ONONO (Nitrosyl nitrite)

using model chemistry: MP3/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-334.455567
Energy at 298.15K-334.457809
HF Energy-333.382944
Nuclear repulsion energy162.347646
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-pVTZ
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 1884 1780 0.56      
2 A1 1110 1049 43.17      
3 A1 505 477 1.75      
4 A1 290 274 0.66      
5 A2 244 231 0.00      
6 B1 147 139 0.09      
7 B2 1830 1729 365.44      
8 B2 804 759 38.71      
9 B2 620 586 854.88      

Unscaled Zero Point Vibrational Energy (zpe) 3716.9 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 3511.4 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-pVTZ
ABC
1.77553 0.09516 0.09032

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.419
N2 0.000 1.132 -0.448
N3 0.000 -1.132 -0.448
O4 0.000 2.101 0.182
O5 0.000 -2.101 0.182

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.42591.42592.11472.1147
N21.42592.26401.15653.2943
N31.42592.26403.29431.1565
O42.11471.15653.29434.2029
O52.11473.29431.15654.2029

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 109.513 O1 N3 O5 109.513
N2 O1 N3 105.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability