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

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-280.056379
Energy at 298.15K 
HF Energy-279.441973
Nuclear repulsion energy127.935536
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 CID/6-31G*
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' 3848 3554 127.98      
2 A' 1934 1787 468.33      
3 A' 1510 1395 301.87      
4 A' 1444 1334 121.24      
5 A' 1050 970 136.44      
6 A' 732 676 2.62      
7 A' 637 588 12.08      
8 A" 836 772 23.08      
9 A" 526 486 154.08      

Unscaled Zero Point Vibrational Energy (zpe) 6258.4 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5780.9 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 CID/6-31G*
ABC
0.44256 0.41929 0.21531

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.140 0.000
O2 -0.285 -1.195 0.000
O3 1.169 0.428 0.000
O4 -0.958 0.846 0.000
H5 0.587 -1.619 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.36451.20461.19051.8540
O21.36452.17942.14930.9697
O31.20462.17942.16812.1285
O41.19052.14932.16812.9095
H51.85400.96972.12852.9095

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 103.883 O2 N1 O3 115.921
O2 N1 O4 114.367 O3 N1 O4 129.711
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability