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All results from a given calculation for HNO3 (Nitric acid)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.060492
HF Energy-0.060492
Nuclear repulsion energy99.291799
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
0.43145 0.41054 0.21037

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.168 0.000
O2 -0.216 -1.224 0.000
O3 1.157 0.500 0.000
O4 -1.019 0.786 0.000
H5 0.627 -1.669 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.40831.20351.19171.9408
O21.40832.20392.16410.9536
O31.20352.20392.19412.2329
O41.19172.16412.19412.9556
H51.94080.95362.23292.9556

picture of Nitric acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H5 108.997 O2 N1 O3 114.868
O2 N1 O4 112.416 O3 N1 O4 132.716
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability