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

using model chemistry: CCD/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 CCD/3-21G
 hartrees
Energy at 0K-331.955720
Energy at 298.15K-331.957557
HF Energy-331.321770
Nuclear repulsion energy152.093416
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/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 1425 1385 2.80      
2 A1 950 923 38.15      
3 A1 434 422 0.08      
4 A1 227 221 0.18      
5 A2 180 175 0.00      
6 B1 112 109 0.01      
7 B2 1371 1333 173.20      
8 B2 660 641 471.79      
9 B2 631 614 40.79      

Unscaled Zero Point Vibrational Energy (zpe) 2994.7 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 2911.7 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/3-21G
ABC
1.45270 0.08452 0.07988

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.516
N2 0.000 1.199 -0.481
N3 0.000 -1.199 -0.481
O4 0.000 2.231 0.163
O5 0.000 -2.231 0.163

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.55971.55972.25872.2587
N21.55972.39751.21663.4896
N31.55972.39753.48961.2166
O42.25871.21663.48964.4616
O52.25873.48961.21664.4616

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 108.252 O1 N3 O5 108.252
N2 O1 N3 100.455
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability