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

using model chemistry: CCSD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-280.519818
Energy at 298.15K 
HF Energy-279.557240
Nuclear repulsion energy126.314760
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)/cc-pVTZ
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' 3765 3670        
2 A' 1775 1730        
3 A' 1357 1323        
4 A' 1337 1303        
5 A' 918 895        
6 A' 668 652        
7 A' 591 576        
8 A" 780 760        
9 A" 487 474        

Unscaled Zero Point Vibrational Energy (zpe) 5839.0 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 5691.9 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)/cc-pVTZ
ABC
0.43303 0.40533 0.20936

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.152 0.000
O2 -0.277 -1.226 0.000
O3 1.176 0.448 0.000
O4 -0.976 0.845 0.000
H5 0.617 -1.603 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.40581.21261.19711.8611
O21.40582.21672.18590.9701
O31.21262.21672.18852.1267
O41.19712.18592.18852.9212
H51.86110.97012.12672.9212

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 101.549 O2 N1 O3 115.482
O2 N1 O4 113.998 O3 N1 O4 130.520
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability