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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-57.497440
Energy at 298.15K 
HF Energy-57.007977
Nuclear repulsion energy66.442810
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/CEP-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' 3564 3443 49.73 66.76 0.28 0.44
2 A' 1860 1798 46.82 53.48 0.75 0.86
3 A' 1310 1266 51.76 15.60 0.71 0.83
4 A' 1202 1161 235.78 42.11 0.37 0.54
5 A' 806 779 208.81 12.18 0.14 0.24
6 A' 587 567 7.70 13.08 0.61 0.76
7 A' 510 492 8.95 6.93 0.73 0.85
8 A" 643 621 0.01 0.19 0.75 0.86
9 A" 407 393 192.14 6.83 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5443.5 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5260.1 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/CEP-31G
ABC
0.37801 0.35566 0.18325

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.157 0.000
O2 -0.237 -1.319 0.000
O3 1.236 0.544 0.000
O4 -1.085 0.851 0.000
H5 0.684 -1.709 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.49531.29511.28711.9879
O21.49532.37522.32940.9997
O31.29512.37522.34052.3204
O41.28712.32942.34053.1111
H51.98790.99972.32043.1111

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 103.862 O2 N1 O3 116.502
O2 N1 O4 113.474 O3 N1 O4 130.025
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability