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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G*
 hartrees
Energy at 0K-280.323700
Energy at 298.15K 
HF Energy-279.510818
Nuclear repulsion energy126.110157
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(T)/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' 3742 3602        
2 A' 1797 1730        
3 A' 1397 1345        
4 A' 1358 1307        
5 A' 921 887        
6 A' 667 642        
7 A' 596 574        
8 A" 768 739        
9 A" 483 465        

Unscaled Zero Point Vibrational Energy (zpe) 5864.2 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 5644.9 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(T)/6-311G*
ABC
0.43154 0.40403 0.20867

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.152 0.000
O2 -0.267 -1.229 0.000
O3 1.174 0.463 0.000
O4 -0.984 0.836 0.000
H5 0.617 -1.627 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.40671.21471.19861.8828
O21.40672.22242.18590.9694
O31.21472.22242.19092.1623
O41.19862.18592.19092.9375
H51.88280.96942.16232.9375

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 103.279 O2 N1 O3 115.745
O2 N1 O4 113.834 O3 N1 O4 130.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability