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

using model chemistry: TPSSh/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-334.999523
Energy at 298.15K-335.001280
HF Energy-334.999523
Nuclear repulsion energy157.280277
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/6-31+G**
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 1827 1759 0.01      
2 A1 996 959 40.75      
3 A1 399 384 3.30      
4 A1 231 223 0.17      
5 A2 230 222 0.00      
6 B1 134 129 0.00      
7 B2 1776 1710 587.43      
8 B2 704 677 3.00      
9 B2 361 347 1008.41      

Unscaled Zero Point Vibrational Energy (zpe) 3329.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3204.4 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 TPSSh/6-31+G**
ABC
1.64750 0.08881 0.08427

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.463
N2 0.000 1.183 -0.458
N3 0.000 -1.183 -0.458
O4 0.000 2.170 0.170
O5 0.000 -2.170 0.170

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.49981.49982.18942.1894
N21.49982.36691.16913.4114
N31.49982.36693.41141.1691
O42.18941.16913.41144.3394
O52.18943.41141.16914.3394

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 109.614 O1 N3 O5 109.614
N2 O1 N3 104.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability