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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-334.125992
Energy at 298.15K-334.128132
HF Energy-333.256643
Nuclear repulsion energy160.478327
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 MP3/6-31+G**
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 1868 1738 0.08      
2 A1 1086 1010 45.01      
3 A1 488 455 2.32      
4 A1 283 263 0.74      
5 A2 224 208 0.00      
6 B1 142 133 0.03      
7 B2 1818 1692 378.47      
8 B2 781 727 39.77      
9 B2 588 547 878.23      

Unscaled Zero Point Vibrational Energy (zpe) 3638.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3385.9 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 MP3/6-31+G**
ABC
1.71902 0.09316 0.08837

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.415
N2 0.000 1.147 -0.458
N3 0.000 -1.147 -0.458
O4 0.000 2.122 0.193
O5 0.000 -2.122 0.193

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.44121.44122.13412.1341
N21.44122.29421.17243.3336
N31.44122.29423.33361.1724
O42.13411.17243.33364.2450
O52.13413.33361.17244.2450

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 109.048 O1 N3 O5 109.048
N2 O1 N3 105.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability