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

using model chemistry: CCSD(T)/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)/cc-pVDZ
 hartrees
Energy at 0K-280.237059
Energy at 298.15K 
HF Energy-279.465001
Nuclear repulsion energy125.687693
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-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3741 3661        
2 A' 1796 1757        
3 A' 1366 1337        
4 A' 1346 1317        
5 A' 901 882        
6 A' 651 637        
7 A' 581 568        
8 A" 765 749        
9 A" 479 469        

Unscaled Zero Point Vibrational Energy (zpe) 5811.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 5688.3 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 CCSD(T)/cc-pVDZ
ABC
0.42829 0.40176 0.20730

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.178 0.462 0.000
O4 -0.989 0.839 0.000
H5 0.635 -1.605 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41371.21741.20341.8704
O21.41372.22872.19510.9764
O31.21742.22872.19982.1373
O41.20342.19512.19982.9350
H51.87040.97642.13732.9350

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 101.417 O2 N1 O3 115.583
O2 N1 O4 113.778 O3 N1 O4 130.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability