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

using model chemistry: HSEh1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-280.702265
Energy at 298.15K 
HF Energy-280.702265
Nuclear repulsion energy127.406274
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 HSEh1PBE/6-311G**
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' 3786 3637 101.70 41.44 0.31 0.47
2 A' 1844 1771 405.42 1.58 0.62 0.76
3 A' 1411 1355 311.45 8.63 0.20 0.34
4 A' 1353 1299 71.43 4.27 0.75 0.86
5 A' 955 917 190.44 9.15 0.11 0.19
6 A' 690 663 5.71 6.72 0.48 0.65
7 A' 611 587 10.10 2.97 0.66 0.79
8 A" 805 773 13.24 0.11 0.75 0.86
9 A" 497 478 136.14 2.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5976.5 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 5739.8 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 HSEh1PBE/6-311G**
ABC
0.44144 0.41200 0.21311

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.150 0.000
O2 -0.272 -1.214 0.000
O3 1.164 0.449 0.000
O4 -0.968 0.836 0.000
H5 0.610 -1.615 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.39071.20181.18691.8671
O21.39072.19712.16530.9681
O31.20182.19712.16722.1374
O41.18692.16532.16722.9151
H51.86710.96812.13742.9151

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 103.201 O2 N1 O3 115.692
O2 N1 O4 114.056 O3 N1 O4 130.252
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.448      
2 O -0.234      
3 O -0.267      
4 O -0.226      
5 H 0.279      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.130 -2.114 0.000 2.397
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.168 -2.495 0.000
y -2.495 -20.308 0.000
z 0.000 0.000 -20.660
Traceless
 xyz
x -3.684 -2.495 0.000
y -2.495 2.106 0.000
z 0.000 0.000 1.579
Polar
3z2-r23.157
x2-y2-3.860
xy-2.495
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.803 -0.351 0.000
y -0.351 3.331 0.000
z 0.000 0.000 1.281


<r2> (average value of r2) Å2
<r2> 54.627
(<r2>)1/2 7.391