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

using model chemistry: MP4/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 MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-334.312424
Energy at 298.15K-334.313509
HF Energy-333.276020
Nuclear repulsion energy153.111632
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 MP4/6-31G*
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 1696 1657        
2 A1 940 918        
3 A1 358 350        
4 A1 210 205        
5 A2 236 231        
6 B1 132 129        
7 B2 1647 1609        
8 B2 666 651        
9 B2 246 240        

Unscaled Zero Point Vibrational Energy (zpe) 3064.9 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 2994.1 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 MP4/aug-cc-pVDZ
ABC
1.49032 0.08429 0.07978

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.561
N2 0.000 1.206 -0.456
N3 0.000 -1.206 -0.456
O4 0.000 2.231 0.118
O5 0.000 -2.231 0.118

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.57741.57742.27492.2749
N21.57742.41111.17583.4847
N31.57742.41113.48471.1758
O42.27491.17583.48474.4628
O52.27493.48471.17584.4628

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 110.593 O1 N3 O5 110.593
N2 O1 N3 99.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability