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

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-278.371561
Energy at 298.15K 
HF Energy-277.818789
Nuclear repulsion energy119.138399
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=FULL/3-21G
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' 3417 3262 23.96 64.38 0.33 0.50
2 A' 1744 1665 18.28 20.62 0.74 0.85
3 A' 1315 1255 50.36 15.62 0.71 0.83
4 A' 1131 1080 242.83 13.22 0.32 0.49
5 A' 833 796 101.42 11.37 0.14 0.24
6 A' 597 570 0.51 8.33 0.59 0.75
7 A' 492 469 12.74 3.59 0.75 0.86
8 A" 653 623 11.18 0.11 0.75 0.86
9 A" 455 435 149.37 7.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5317.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5077.3 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=FULL/3-21G
ABC
0.38574 0.35854 0.18582

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.168 0.000
O2 -0.272 -1.312 0.000
O3 1.238 0.486 0.000
O4 -1.051 0.884 0.000
H5 0.676 -1.644 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.50401.27861.27231.9335
O21.50402.34782.33041.0042
O31.27862.34782.32382.2031
O41.27232.33042.32383.0620
H51.93351.00422.20313.0620

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 98.915 O2 N1 O3 114.838
O2 N1 O4 113.887 O3 N1 O4 131.275
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability