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All results from a given calculation for HOONO2 (peroxy nitric acid)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-355.383346
Energy at 298.15K-355.386911
HF Energy-354.295844
Nuclear repulsion energy180.977669
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3734 3595        
2 A 1802 1735        
3 A 1370 1320        
4 A 1266 1219        
5 A 917 883        
6 A 756 728        
7 A 657 633        
8 A 589 567        
9 A 393 379        
10 A 340 328        
11 A 282 271        
12 A 126 121        

Unscaled Zero Point Vibrational Energy (zpe) 6115.7 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 5888.8 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/TZVP
ABC
0.38036 0.14625 0.10690

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.666 0.086 0.002
O2 -0.676 -0.813 0.054
O3 -1.776 0.060 -0.143
O4 1.631 -0.637 -0.018
O5 0.488 1.276 0.009
H6 -1.999 0.310 0.769

Atom - Atom Distances (Å)
  N1 O2 O3 O4 O5 H6
N11.61632.44641.20541.20402.7827
O21.61631.41792.31482.39231.8774
O32.44641.41793.47932.57430.9716
O41.20542.31483.47932.22883.8335
O51.20402.39232.57432.22882.7746
H62.78271.87740.97163.83352.7746

picture of peroxy nitric acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 O3 107.291 O2 N1 O4 109.376
O2 N1 O5 115.270 O2 O3 H6 101.950
O4 N1 O5 135.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability