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

using model chemistry: MP2=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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-334.550586
Energy at 298.15K-334.552270
HF Energy-333.371050
Nuclear repulsion energy158.546095
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=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 1745 1657 0.14      
2 A1 981 932 51.48      
3 A1 400 380 5.39      
4 A1 239 227 0.10      
5 A2 259 246 0.00      
6 B1 142 134 0.03      
7 B2 1696 1610 410.90      
8 B2 727 691 0.67      
9 B2 234 223 1161.72      

Unscaled Zero Point Vibrational Energy (zpe) 3211.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3049.0 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=FULL/cc-pVTZ
ABC
1.66376 0.09062 0.08594

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.490
N2 0.000 1.157 -0.448
N3 0.000 -1.157 -0.448
O4 0.000 2.155 0.147
O5 0.000 -2.155 0.147

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.48851.48852.18212.1821
N21.48852.31301.16203.3644
N31.48852.31303.36441.1620
O42.18211.16203.36444.3101
O52.18213.36441.16204.3101

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 110.221 O1 N3 O5 110.221
N2 O1 N3 101.966
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability