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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-280.671344
Energy at 298.15K 
HF Energy-280.413706
Nuclear repulsion energy125.271967
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 B2PLYP=FULL/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' 3735 3552 101.95 50.63 0.20 0.33
2 A' 1756 1670 355.22 4.53 0.75 0.86
3 A' 1337 1271 253.25 9.94 0.27 0.42
4 A' 1317 1252 98.88 11.42 0.41 0.58
5 A' 883 840 188.98 13.70 0.08 0.15
6 A' 641 610 11.22 9.25 0.44 0.61
7 A' 575 547 8.83 3.10 0.63 0.78
8 A" 752 715 6.46 0.08 0.75 0.86
9 A" 469 446 139.59 0.78 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5732.8 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5451.9 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 B2PLYP=FULL/6-31+G**
ABC
0.42547 0.39913 0.20594

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.152 0.000
O2 -0.268 -1.236 0.000
O3 1.183 0.464 0.000
O4 -0.992 0.842 0.000
H5 0.622 -1.633 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41391.22321.20851.8904
O21.41392.23542.20080.9750
O31.22322.23542.20742.1709
O41.20852.20082.20742.9551
H51.89040.97502.17092.9551

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 103.074 O2 N1 O3 115.730
O2 N1 O4 113.882 O3 N1 O4 130.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability