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

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-280.314455
Energy at 298.15K 
HF Energy-279.490842
Nuclear repulsion energy124.990713
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)/aug-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' 3697 3614        
2 A' 1733 1694        
3 A' 1339 1309        
4 A' 1314 1285        
5 A' 868 848        
6 A' 631 617        
7 A' 565 552        
8 A" 754 737        
9 A" 471 460        

Unscaled Zero Point Vibrational Energy (zpe) 5685.0 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 5558.8 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)/aug-cc-pVDZ
ABC
0.42411 0.39640 0.20489

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.155 0.000
O2 -0.266 -1.244 0.000
O3 1.183 0.470 0.000
O4 -0.996 0.840 0.000
H5 0.635 -1.620 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.42391.22401.20871.8850
O21.42392.24452.20790.9770
O31.22402.24452.20952.1605
O41.20872.20792.20952.9515
H51.88500.97702.16052.9515

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 101.853 O2 N1 O3 115.710
O2 N1 O4 113.753 O3 N1 O4 130.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability