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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-280.245022
Energy at 298.15K 
HF Energy-279.465281
Nuclear repulsion energy125.753306
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)=FULL/cc-pVDZ
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' 3744 3606        
2 A' 1798 1732        
3 A' 1367 1317        
4 A' 1347 1297        
5 A' 901 868        
6 A' 652 628        
7 A' 580 559        
8 A" 766 738        
9 A" 479 461        

Unscaled Zero Point Vibrational Energy (zpe) 5816.9 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5602.9 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)=FULL/cc-pVDZ
ABC
0.42876 0.40216 0.20752

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.154 0.000
O2 -0.268 -1.234 0.000
O3 1.177 0.462 0.000
O4 -0.989 0.838 0.000
H5 0.635 -1.605 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41301.21671.20281.8698
O21.41302.22742.19410.9759
O31.21672.22742.19862.1364
O41.20282.19412.19862.9338
H51.86980.97592.13642.9338

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 101.442 O2 N1 O3 115.569
O2 N1 O4 113.779 O3 N1 O4 130.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability