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

using model chemistry: MP4=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-334.660090
Energy at 298.15K-334.661353
HF Energy-333.364855
Nuclear repulsion energy155.700397
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 MP4=FULL/aug-cc-pVTZ
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 1715 1662        
2 A1 908 880        
3 A1 331 321        
4 A1 200 194        
5 A2 248 240        
6 B1 130 126        
7 B2 1672 1620        
8 B2 676 656        
9 B2 94 91        

Unscaled Zero Point Vibrational Energy (zpe) 2986.9 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 2895.2 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 MP4=FULL/aug-cc-pVTZ
ABC
1.57296 0.08703 0.08246

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.531
N2 0.000 1.187 -0.450
N3 0.000 -1.187 -0.450
O4 0.000 2.196 0.128
O5 0.000 -2.196 0.128

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.54041.54042.23232.2323
N21.54042.37471.16263.4322
N31.54042.37473.43221.1626
O42.23231.16263.43224.3914
O52.23233.43221.16264.3914

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 110.574 O1 N3 O5 110.574
N2 O1 N3 100.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability