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

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-280.149258
Energy at 298.15K-280.152909
HF Energy-279.438076
Nuclear repulsion energy126.496723
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 CCD/6-31G*
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' 3714 3515 95.87      
2 A' 1893 1791 395.15      
3 A' 1444 1367 276.57      
4 A' 1406 1331 97.83      
5 A' 983 930 146.27      
6 A' 695 658 0.48      
7 A' 606 574 11.12      
8 A" 790 748 16.79      
9 A" 502 475 147.49      

Unscaled Zero Point Vibrational Energy (zpe) 6016.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5694.7 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 CCD/6-31G*
ABC
0.43262 0.40946 0.21036

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.149 0.000
O2 -0.271 -1.221 0.000
O3 1.175 0.454 0.000
O4 -0.982 0.838 0.000
H5 0.626 -1.613 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.39571.21391.20011.8698
O21.39572.21232.17810.9793
O31.21392.21232.19102.1387
O41.20012.17812.19102.9319
H51.86980.97932.13872.9319

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 102.445 O2 N1 O3 115.762
O2 N1 O4 113.875 O3 N1 O4 130.363
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability