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

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-334.297108
Energy at 298.15K-334.298873
HF Energy-333.291936
Nuclear repulsion energy156.209083
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 QCISD(T)/aug-cc-pVDZ
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 1760 1721        
2 A1 958 936        
3 A1 387 379        
4 A1 236 230        
5 A2 234 229        
6 B1 129 126        
7 B2 1708 1670        
8 B2 690 675        
9 B2 376 368        

Unscaled Zero Point Vibrational Energy (zpe) 3239.0 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 3167.1 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 QCISD(T)/aug-cc-pVDZ
ABC
1.59539 0.08801 0.08341

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.494
N2 0.000 1.181 -0.459
N3 0.000 -1.181 -0.459
O4 0.000 2.183 0.155
O5 0.000 -2.183 0.155

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.51751.51752.20942.2094
N21.51752.36211.17513.4198
N31.51752.36213.41981.1751
O42.20941.17513.41984.3664
O52.20943.41981.17514.3664

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 109.625 O1 N3 O5 109.625
N2 O1 N3 102.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability