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

using model chemistry: QCISD(T)/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-280.547179
Energy at 298.15K 
HF Energy-279.560775
Nuclear repulsion energy125.995091
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-pVTZ
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' 3720 3597        
2 A' 1735 1677        
3 A' 1342 1297        
4 A' 1315 1272        
5 A' 889 860        
6 A' 650 629        
7 A' 582 562        
8 A" 770 744        
9 A" 477 462        

Unscaled Zero Point Vibrational Energy (zpe) 5740.0 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5549.5 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-pVTZ
ABC
0.43131 0.40270 0.20826

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.154 0.000
O2 -0.272 -1.232 0.000
O3 1.176 0.457 0.000
O4 -0.982 0.842 0.000
H5 0.623 -1.612 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41161.21461.19881.8718
O21.41162.22462.19130.9724
O31.21462.22462.19182.1412
O41.19882.19132.19182.9313
H51.87180.97242.14122.9313

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 101.882 O2 N1 O3 115.584
O2 N1 O4 113.909 O3 N1 O4 130.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability