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

using model chemistry: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3MP2
 hartrees
Energy at 0K-280.583603
Energy at 298.15K-280.579202
HF Energy-279.444264
Nuclear repulsion energy130.102877
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 HF/6-31G*
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' 4025 3793 167.44      
2 A' 1979 1865 636.35      
3 A' 1608 1515 360.21      
4 A' 1506 1419 172.06      
5 A' 1138 1072 112.72      
6 A' 783 738 7.77      
7 A' 685 645 12.45      
8 A" 909 856 37.64      
9 A" 550 518 162.60      

Unscaled Zero Point Vibrational Energy (zpe) 6591.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6210.4 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/6-31G*
ABC
0.42241 0.40026 0.20552

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.151 0.000
O2 -0.258 -1.236 0.000
O3 1.182 0.472 0.000
O4 -1.005 0.834 0.000
H5 0.648 -1.616 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41151.22481.21461.8823
O21.41152.23442.20050.9828
O31.22482.23442.21672.1548
O41.21462.20052.21672.9552
H51.88230.98282.15482.9552

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 105.326 O2 N1 O3 116.051
O2 N1 O4 114.777 O3 N1 O4 129.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability