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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-280.410850
Energy at 298.15K 
HF Energy-279.541269
Nuclear repulsion energy125.648730
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/TZVP
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' 3757 3579 92.24 43.94 0.24 0.39
2 A' 1862 1774 255.40 12.55 0.75 0.86
3 A' 1344 1280 114.84 7.91 0.61 0.76
4 A' 1311 1249 208.31 21.56 0.27 0.43
5 A' 896 853 223.03 8.83 0.08 0.15
6 A' 660 628 22.82 9.16 0.51 0.68
7 A' 587 560 8.89 4.10 0.67 0.80
8 A" 735 700 4.33 0.15 0.75 0.86
9 A" 437 417 136.76 1.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5794.2 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 5520.1 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=FULL/TZVP
ABC
0.42932 0.39984 0.20703

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.156 0.000
O2 -0.254 -1.240 0.000
O3 1.171 0.477 0.000
O4 -0.997 0.829 0.000
H5 0.645 -1.612 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41861.21431.20321.8811
O21.41862.23152.19820.9726
O31.21432.23152.19682.1540
O41.20322.19822.19682.9413
H51.88110.97262.15402.9413

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 102.140 O2 N1 O3 115.669
O2 N1 O4 113.689 O3 N1 O4 130.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability