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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-280.293554
Energy at 298.15K 
HF Energy-279.513749
Nuclear repulsion energy126.902288
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/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' 3784 3623 72.32      
2 A' 1815 1738 384.88      
3 A' 1419 1359 289.47      
4 A' 1393 1333 108.05      
5 A' 959 918 154.25      
6 A' 693 663 1.10      
7 A' 614 587 10.00      
8 A" 794 760 12.96      
9 A" 492 471 160.57      

Unscaled Zero Point Vibrational Energy (zpe) 5980.5 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 5725.7 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 QCISD/6-311G*
ABC
0.43662 0.40992 0.21142

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.149 0.000
O2 -0.271 -1.217 0.000
O3 1.170 0.454 0.000
O4 -0.975 0.835 0.000
H5 0.606 -1.626 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.39301.20911.19231.8754
O21.39302.20672.17020.9669
O31.20912.20672.17842.1553
O41.19232.17022.17842.9251
H51.87540.96692.15532.9251

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 103.785 O2 N1 O3 115.828
O2 N1 O4 113.940 O3 N1 O4 130.232
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability