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All results from a given calculation for HNO3 (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 CS 1A'
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-280.490143
Energy at 298.15K 
HF Energy-279.556854
Nuclear repulsion energy126.246261
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' 3750 3560 96.40      
2 A' 1872 1778 249.10      
3 A' 1351 1283 148.76      
4 A' 1334 1267 177.55      
5 A' 910 864 202.11      
6 A' 672 638 8.76      
7 A' 593 563 10.25      
8 A" 783 743 8.13      
9 A" 498 473 117.26      

Unscaled Zero Point Vibrational Energy (zpe) 5880.8 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 5583.8 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 MP2/cc-pVTZ
ABC
0.43173 0.40587 0.20920

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.152 0.000
O2 -0.264 -1.228 0.000
O3 1.172 0.460 0.000
O4 -0.988 0.834 0.000
H5 0.635 -1.596 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.40471.21201.20071.8601
O21.40472.21552.18550.9710
O31.21202.21552.19272.1251
O41.20072.18552.19272.9226
H51.86010.97102.12512.9226

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 101.506 O2 N1 O3 115.512
O2 N1 O4 113.807 O3 N1 O4 130.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability