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

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-280.739856
Energy at 298.15K 
HF Energy-280.739856
Nuclear repulsion energy124.581579
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 B97D3/6-31G*
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' 3582 3512 55.97 53.90 0.30 0.46
2 A' 1768 1733 297.41 1.60 0.68 0.81
3 A' 1330 1304 291.01 8.59 0.18 0.30
4 A' 1299 1274 27.53 5.22 0.69 0.81
5 A' 850 834 166.50 7.73 0.11 0.21
6 A' 592 581 29.37 8.90 0.38 0.55
7 A' 554 544 5.96 3.18 0.60 0.75
8 A" 742 727 9.34 0.02 0.75 0.86
9 A" 492 482 123.60 3.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5604.8 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 5494.9 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 B97D3/6-31G*
ABC
0.42430 0.39014 0.20325

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.164 0.000
O2 -0.253 -1.259 0.000
O3 1.176 0.489 0.000
O4 -1.005 0.830 0.000
H5 0.660 -1.625 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.44591.21991.20571.9065
O21.44592.25822.22050.9827
O31.21992.25822.20752.1761
O41.20572.22052.20752.9657
H51.90650.98272.17612.9657

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 101.744 O2 N1 O3 115.532
O2 N1 O4 113.429 O3 N1 O4 131.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.680      
2 O -0.446      
3 O -0.346      
4 O -0.307      
5 H 0.419      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.199 -1.778 0.000 2.145
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.323 -2.548 0.000
y -2.548 -20.104 0.000
z 0.000 0.000 -20.556
Traceless
 xyz
x -2.993 -2.548 0.000
y -2.548 1.836 0.000
z 0.000 0.000 1.157
Polar
3z2-r22.314
x2-y2-3.219
xy-2.548
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.834 -0.302 0.000
y -0.302 3.643 0.000
z 0.000 0.000 1.331


<r2> (average value of r2) Å2
<r2> 56.353
(<r2>)1/2 7.507