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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-334.611758
Energy at 298.15K-334.605997
HF Energy-333.252173
Nuclear repulsion energy166.058499
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 CBS-Q
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 2108 2108 4.97      
2 A1 1236 1236 57.05      
3 A1 576 576 1.26      
4 A1 325 325 2.52      
5 A2 246 246 0.00      
6 B1 162 162 0.24      
7 B2 2039 2039 492.36      
8 B2 945 945 374.88      
9 B2 778 778 645.34      

Unscaled Zero Point Vibrational Energy (zpe) 4207.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4207.9 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 CBS-Q
ABC
1.64420 0.08903 0.08445

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.413
N2 0.000 1.122 -0.450
N3 0.000 -1.122 -0.450
O4 0.000 2.052 0.187
O5 0.000 -2.052 0.187

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.41501.41502.06482.0648
N21.41502.24331.12803.2374
N31.41502.24333.23741.1280
O42.06481.12803.23744.1049
O52.06483.23741.12804.1049

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 108.046 O1 N3 O5 108.046
N2 O1 N3 104.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability