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

using model chemistry: MP2/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-280.289458
Energy at 298.15K 
HF Energy-279.493521
Nuclear repulsion energy125.180741
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/daug-cc-pVDZ
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' 3699 3699 92.24 51.21 0.15 0.26
2 A' 1857 1857 261.11 13.39 0.75 0.85
3 A' 1349 1349 103.65 6.65 0.42 0.60
4 A' 1317 1317 199.40 27.74 0.23 0.38
5 A' 881 881 205.81 11.37 0.07 0.13
6 A' 654 654 16.31 7.26 0.43 0.60
7 A' 581 581 8.31 2.50 0.64 0.78
8 A" 765 765 4.69 0.04 0.75 0.86
9 A" 494 494 113.13 0.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5798.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5798.6 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/daug-cc-pVDZ
ABC
0.42437 0.39903 0.20566

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.153 0.000
O2 -0.255 -1.240 0.000
O3 1.178 0.477 0.000
O4 -1.004 0.831 0.000
H5 0.647 -1.615 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41591.22191.21151.8820
O21.41592.23692.20230.9770
O31.22192.23692.21022.1583
O41.21152.20232.21022.9507
H51.88200.97702.15832.9507

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 102.160 O2 N1 O3 115.797
O2 N1 O4 113.676 O3 N1 O4 130.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability