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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-280.349872
Energy at 298.15K 
HF Energy-279.472780
Nuclear repulsion energy126.380387
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 MP2/6-31G(2df,p)
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' 3759 3551 95.88 38.93 0.26 0.41
2 A' 1901 1796 216.48 7.91 0.75 0.86
3 A' 1371 1295 195.20 6.94 0.36 0.53
4 A' 1361 1285 119.32 13.64 0.27 0.42
5 A' 932 880 173.97 8.92 0.09 0.17
6 A' 681 643 1.94 4.71 0.57 0.72
7 A' 595 562 10.50 2.44 0.70 0.82
8 A" 787 744 7.76 0.03 0.75 0.86
9 A" 517 489 114.71 1.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5952.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5622.0 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 MP2/6-31G(2df,p)
ABC
0.43089 0.40889 0.20980

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.149 0.000
O2 -0.260 -1.222 0.000
O3 1.173 0.461 0.000
O4 -0.992 0.830 0.000
H5 0.637 -1.593 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.39611.21331.20281.8550
O21.39612.21042.17850.9712
O31.21332.21042.19582.1219
O41.20282.17852.19582.9194
H51.85500.97122.12192.9194

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 101.666 O2 N1 O3 115.617
O2 N1 O4 113.698 O3 N1 O4 130.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability