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

using model chemistry: QCISD(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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-280.325734
Energy at 298.15K 
HF Energy-279.510194
Nuclear repulsion energy125.953274
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(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' 3737 3598        
2 A' 1787 1720        
3 A' 1391 1339        
4 A' 1349 1299        
5 A' 912 878        
6 A' 661 637        
7 A' 593 571        
8 A" 764 736        
9 A" 483 465        

Unscaled Zero Point Vibrational Energy (zpe) 5838.4 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 5621.2 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(T)/6-311G*
ABC
0.43060 0.40276 0.20811

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.153 0.000
O2 -0.267 -1.231 0.000
O3 1.175 0.464 0.000
O4 -0.986 0.836 0.000
H5 0.618 -1.627 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41031.21581.19931.8851
O21.41032.22592.18900.9696
O31.21582.22592.19312.1644
O41.19932.18902.19312.9398
H51.88510.96962.16442.9398

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 103.196 O2 N1 O3 115.713
O2 N1 O4 113.796 O3 N1 O4 130.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability