return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-334.435896
Energy at 298.15K-334.437351
HF Energy-333.312934
Nuclear repulsion energy155.611708
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/6-311G**
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 1727 1660        
2 A1 939 903        
3 A1 346 333        
4 A1 211 203        
5 A2 235 226        
6 B1 135 130        
7 B2 1677 1612        
8 B2 684 658        
9 B2 193 185        

Unscaled Zero Point Vibrational Energy (zpe) 3073.1 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 2954.8 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/6-311G**
ABC
1.59679 0.08685 0.08237

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.506
N2 0.000 1.192 -0.455
N3 0.000 -1.192 -0.455
O4 0.000 2.197 0.145
O5 0.000 -2.197 0.145

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.53051.53052.22592.2259
N21.53052.38321.17043.4408
N31.53052.38323.44081.1704
O42.22591.17043.44084.3931
O52.22593.44081.17044.3931

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 110.292 O1 N3 O5 110.292
N2 O1 N3 102.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability