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

using model chemistry: TPSSh/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/3-21G*
 hartrees
Energy at 0K-333.104821
Energy at 298.15K-333.106588
HF Energy-333.104821
Nuclear repulsion energy151.182747
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 TPSSh/3-21G*
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 1485 1434 0.35      
2 A1 976 942 38.89      
3 A1 411 397 0.05      
4 A1 191 184 0.20      
5 A2 207 200 0.00      
6 B1 113 109 0.02      
7 B2 1424 1375 331.81      
8 B2 623 601 468.80      
9 B2 594 574 217.29      

Unscaled Zero Point Vibrational Energy (zpe) 3011.1 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 2907.9 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 TPSSh/3-21G*
ABC
1.43004 0.08324 0.07866

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.548
N2 0.000 1.207 -0.476
N3 0.000 -1.207 -0.476
O4 0.000 2.249 0.143
O5 0.000 -2.249 0.143

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.58231.58232.28472.2847
N21.58232.41351.21153.5102
N31.58232.41353.51021.2115
O42.28471.21153.51024.4971
O52.28473.51021.21154.4971

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 109.004 O1 N3 O5 109.004
N2 O1 N3 99.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability