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: HF/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/CEP-31G
 hartrees
Energy at 0K-57.025613
Energy at 298.15K 
HF Energy-57.025613
Nuclear repulsion energy70.014299
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/CEP-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' 3983 3590 171.46 41.74 0.30 0.46
2 A' 1733 1562 345.38 6.74 0.41 0.58
3 A' 1420 1280 315.64 5.36 0.42 0.59
4 A' 1347 1215 327.75 1.73 0.23 0.38
5 A' 1039 937 67.20 22.40 0.14 0.25
6 A' 692 624 13.39 6.46 0.64 0.78
7 A' 607 547 15.69 4.20 0.71 0.83
8 A" 762 687 12.59 0.53 0.75 0.86
9 A" 488 440 250.70 3.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6035.2 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 5440.2 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 HF/CEP-31G
ABC
0.41823 0.39961 0.20435

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.130 0.000
O2 -0.347 -1.203 0.000
O3 1.227 0.388 0.000
O4 -0.939 0.916 0.000
H5 0.469 -1.719 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.37691.25421.22521.9070
O21.37692.23772.20040.9654
O31.25422.23772.23032.2386
O41.22522.20042.23032.9879
H51.90700.96542.23862.9879

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 107.716 O2 N1 O3 116.455
O2 N1 O4 115.357 O3 N1 O4 128.188
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.102      
2 O -0.279      
3 O -0.164      
4 O -0.082      
5 H 0.423      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.033 -3.068 0.000 3.237
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.013 -2.862 0.000
y -2.862 -20.502 0.000
z 0.000 0.000 -21.423
Traceless
 xyz
x -6.051 -2.862 0.000
y -2.862 3.716 0.000
z 0.000 0.000 2.335
Polar
3z2-r24.669
x2-y2-6.512
xy-2.862
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.444 -0.606 0.000
y -0.606 3.241 0.000
z 0.000 0.000 0.937


<r2> (average value of r2) Å2
<r2> 47.285
(<r2>)1/2 6.876