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

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-334.114177
Energy at 298.15K-334.116292
HF Energy-333.243389
Nuclear repulsion energy159.808371
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 CCD/6-31G*
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 1843 1744 0.06      
2 A1 1075 1018 43.93      
3 A1 478 453 1.70      
4 A1 274 259 0.44      
5 A2 230 218 0.00      
6 B1 141 134 0.02      
7 B2 1791 1695 327.80      
8 B2 764 723 20.28      
9 B2 602 569 821.25      

Unscaled Zero Point Vibrational Energy (zpe) 3598.8 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3406.2 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 CCD/6-31G*
ABC
1.69570 0.09252 0.08773

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.428
N2 0.000 1.148 -0.459
N3 0.000 -1.148 -0.459
O4 0.000 2.131 0.187
O5 0.000 -2.131 0.187

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.45071.45072.14452.1445
N21.45072.29681.17593.3424
N31.45072.29683.34241.1759
O42.14451.17593.34244.2620
O52.14453.34241.17594.2620

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 109.012 O1 N3 O5 109.012
N2 O1 N3 104.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability