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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-280.197078
Energy at 298.15K 
HF Energy-279.447651
Nuclear repulsion energy124.827102
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 MP2/6-31+G**
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' 3752 3529 98.95 47.57 0.19 0.32
2 A' 1871 1760 256.08 17.00 0.75 0.86
3 A' 1347 1267 123.01 7.87 0.49 0.65
4 A' 1325 1246 200.61 26.21 0.30 0.46
5 A' 885 832 216.25 11.12 0.07 0.13
6 A' 651 612 10.29 7.93 0.52 0.69
7 A' 575 541 9.95 3.26 0.68 0.81
8 A" 743 699 3.51 0.11 0.75 0.86
9 A" 454 427 141.67 0.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5801.7 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 5457.1 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 MP2/6-31+G**
ABC
0.42091 0.39785 0.20453

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.152 0.000
O2 -0.255 -1.241 0.000
O3 1.183 0.478 0.000
O4 -1.008 0.832 0.000
H5 0.644 -1.623 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41641.22721.21651.8879
O21.41642.24152.20620.9763
O31.22722.24152.21992.1691
O41.21652.20622.21992.9592
H51.88790.97632.16912.9592

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 102.633 O2 N1 O3 115.787
O2 N1 O4 113.630 O3 N1 O4 130.583
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability