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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-280.182463
Energy at 298.15K 
HF Energy-279.519002
Nuclear repulsion energy129.012119
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 CID/6-311G*
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' 3956 3676 105.83      
2 A' 1944 1806 522.16      
3 A' 1515 1408 348.46      
4 A' 1474 1369 106.35      
5 A' 1064 989 151.62      
6 A' 754 700 1.35      
7 A' 659 612 11.85      
8 A" 855 795 20.13      
9 A" 526 488 172.51      

Unscaled Zero Point Vibrational Energy (zpe) 6373.5 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 5921.6 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 CID/6-311G*
ABC
0.45096 0.42494 0.21878

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.141 0.000
O2 -0.279 -1.188 0.000
O3 1.157 0.431 0.000
O4 -0.950 0.837 0.000
H5 0.574 -1.621 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.35761.19321.17761.8524
O21.35762.16412.13270.9564
O31.19322.16412.14622.1327
O41.17762.13272.14622.8913
H51.85240.95642.13272.8913

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 105.033 O2 N1 O3 115.928
O2 N1 O4 114.354 O3 N1 O4 129.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability