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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-355.288230
Energy at 298.15K-355.292073
HF Energy-354.277864
Nuclear repulsion energy185.040424
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3815 3625 46.21      
2 A 1965 1867 218.70      
3 A 1425 1354 58.02      
4 A 1338 1271 198.01      
5 A 987 938 38.57      
6 A 802 762 146.00      
7 A 734 697 8.02      
8 A 660 627 35.22      
9 A 437 415 83.61      
10 A 391 371 58.85      
11 A 317 301 11.05      
12 A 143 136 11.06      

Unscaled Zero Point Vibrational Energy (zpe) 6506.1 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 6182.1 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 MP2/6-311G**
ABC
0.39513 0.15459 0.11247

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.632 0.085 0.000
O2 -0.621 -0.791 0.053
O3 -1.738 0.028 -0.139
O4 1.602 -0.612 -0.016
O5 0.448 1.263 0.006
H6 -1.944 0.308 0.762

Atom - Atom Distances (Å)
  N1 O2 O3 O4 O5 H6
N11.53022.37481.19491.19272.6951
O21.53021.39822.23172.31661.8601
O32.37481.39823.40322.51500.9659
O41.19492.23173.40322.20273.7450
O51.19272.31662.51502.20272.6838
H62.69511.86010.96593.74502.6838

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 108.297 O2 N1 O4 109.341
O2 N1 O5 116.045 O2 O3 H6 102.224
O4 N1 O5 134.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability