return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/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 wB97X-D/6-31+G**
 hartrees
Energy at 0K-280.808851
Energy at 298.15K 
HF Energy-280.808851
Nuclear repulsion energy126.874009
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 wB97X-D/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' 3806 3624 114.55 44.35 0.21 0.34
2 A' 1822 1735 458.21 3.09 0.73 0.84
3 A' 1412 1345 318.63 14.02 0.23 0.38
4 A' 1354 1290 81.27 3.78 0.73 0.84
5 A' 968 921 178.51 12.76 0.08 0.15
6 A' 689 656 0.98 5.53 0.51 0.68
7 A' 605 576 11.09 2.47 0.66 0.79
8 A" 792 754 10.75 0.10 0.75 0.86
9 A" 493 469 143.63 0.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5969.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5684.8 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 wB97X-D/6-31+G**
ABC
0.43625 0.41059 0.21152

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.144 0.000
O2 -0.281 -1.211 0.000
O3 1.175 0.441 0.000
O4 -0.968 0.848 0.000
H5 0.595 -1.630 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.38461.21191.19661.8719
O21.38462.20262.17060.9711
O31.21192.20262.18142.1514
O41.19662.17062.18142.9298
H51.87190.97112.15142.9298

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 103.849 O2 N1 O3 115.894
O2 N1 O4 114.276 O3 N1 O4 129.830
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.062      
2 O -0.186      
3 O -0.152      
4 O -0.095      
5 H 0.371      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.136 -2.324 0.000 2.586
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.620 -2.609 0.000
y -2.609 -20.477 0.000
z 0.000 0.000 -21.171
Traceless
 xyz
x -3.796 -2.609 0.000
y -2.609 2.418 0.000
z 0.000 0.000 1.378
Polar
3z2-r22.756
x2-y2-4.143
xy-2.609
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.417 -0.274 0.000
y -0.274 3.879 0.000
z 0.000 0.000 1.966


<r2> (average value of r2) Å2
<r2> 55.176
(<r2>)1/2 7.428