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

using model chemistry: QCISD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-280.490220
Energy at 298.15K 
HF Energy-279.574421
Nuclear repulsion energy127.263913
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/Def2TZVPP
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' 3799 3799 101.00      
2 A' 1782 1782 430.58      
3 A' 1395 1395 314.71      
4 A' 1362 1362 79.80      
5 A' 952 952 155.45      
6 A' 691 691 1.32      
7 A' 609 609 10.49      
8 A" 804 804 12.42      
9 A" 485 485 120.66      

Unscaled Zero Point Vibrational Energy (zpe) 5939.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5939.3 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/Def2TZVPP
ABC
0.43984 0.41169 0.21265

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.148 0.000
O2 -0.283 -1.212 0.000
O3 1.170 0.436 0.000
O4 -0.963 0.847 0.000
H5 0.599 -1.608 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.38981.20541.18951.8557
O21.38982.19772.16870.9663
O31.20542.19772.17242.1226
O41.18952.16872.17242.9095
H51.85570.96632.12262.9095

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 102.429 O2 N1 O3 115.555
O2 N1 O4 114.227 O3 N1 O4 130.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability