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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-355.513279
Energy at 298.15K 
HF Energy-354.328175
Nuclear repulsion energy185.317855
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/cc-pVTZ
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 3768 3578 51.95      
2 A 1929 1832 241.01      
3 A 1426 1354 61.57      
4 A 1318 1251 193.10      
5 A 987 938 35.23      
6 A 790 750 152.98      
7 A 739 702 7.82      
8 A 661 627 34.85      
9 A 445 422 75.46      
10 A 372 353 52.96      
11 A 314 298 13.93      
12 A 148 140 10.45      

Unscaled Zero Point Vibrational Energy (zpe) 6448.1 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6122.4 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/cc-pVTZ
ABC
0.39664 0.15526 0.11290

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.629 0.086 -0.000
O2 -0.612 -0.793 0.041
O3 -1.737 0.026 -0.131
O4 1.602 -0.606 -0.009
O5 0.438 1.262 0.002
H6 -1.935 0.292 0.778

Atom - Atom Distances (Å)
  N1 O2 O3 O4 O5 H6
N11.52182.37071.19431.19112.6872
O21.52181.40242.22272.30871.8631
O32.37071.40243.40092.50600.9681
O41.19432.22273.40092.20103.7331
O51.19112.30872.50602.20102.6785
H62.68721.86310.96813.73312.6785

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 108.264 O2 N1 O4 109.242
O2 N1 O5 116.107 O2 O3 H6 102.057
O4 N1 O5 134.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability