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

using model chemistry: QCISD/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/daug-cc-pVTZ
 hartrees
Energy at 0K-280.504457
Energy at 298.15K 
HF Energy-279.565630
Nuclear repulsion energy127.143324
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 QCISD/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/daug-cc-pVTZ
ABC
0.43861 0.41143 0.21229

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.148 0.000
O2 -0.280 -1.213 0.000
O3 1.171 0.441 0.000
O4 -0.966 0.844 0.000
H5 0.604 -1.610 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.38961.20701.19101.8588
O21.38962.20052.16880.9688
O31.20702.20052.17472.1283
O41.19102.16882.17472.9135
H51.85880.96882.12832.9135

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 102.563 O2 N1 O3 115.693
O2 N1 O4 114.155 O3 N1 O4 130.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability