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

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-280.168922
Energy at 298.15K 
HF Energy-279.436844
Nuclear repulsion energy126.138734
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 CCSD=FULL/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' 3687 3502 92.79      
2 A' 1830 1739 364.72      
3 A' 1416 1345 294.67      
4 A' 1387 1317 75.43      
5 A' 960 912 138.47      
6 A' 682 648 0.29      
7 A' 597 567 10.96      
8 A" 783 744 16.49      
9 A" 500 475 145.01      

Unscaled Zero Point Vibrational Energy (zpe) 5921.4 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 5624.1 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 CCSD=FULL/6-31G*
ABC
0.42997 0.40717 0.20913

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.147 0.000
O2 -0.278 -1.219 0.000
O3 1.181 0.448 0.000
O4 -0.980 0.845 0.000
H5 0.617 -1.622 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.39411.21851.20361.8728
O21.39412.21542.18100.9806
O31.21852.21542.19692.1454
O41.20362.18102.19692.9386
H51.87280.98062.14542.9386

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 102.728 O2 N1 O3 115.816
O2 N1 O4 113.994 O3 N1 O4 130.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability