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

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-334.618176
Energy at 298.15K-334.619776
HF Energy-333.361855
Nuclear repulsion energy156.428852
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 MP4=FULL/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 1714 1650        
2 A1 940 906        
3 A1 363 350        
4 A1 218 210        
5 A2 259 249        
6 B1 143 137        
7 B2 1664 1602        
8 B2 692 666        
9 B2 238 230        

Unscaled Zero Point Vibrational Energy (zpe) 3115.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 2999.4 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 MP4=FULL/cc-pVTZ
ABC
1.60016 0.08808 0.08349

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.519
N2 0.000 1.175 -0.449
N3 0.000 -1.175 -0.449
O4 0.000 2.185 0.134
O5 0.000 -2.185 0.134

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.52241.52242.21872.2187
N21.52242.34961.16653.4101
N31.52242.34963.41011.1665
O42.21871.16653.41014.3701
O52.21873.41011.16654.3701

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 110.508 O1 N3 O5 110.508
N2 O1 N3 101.008
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability