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

using model chemistry: HF/3-21G*

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/3-21G*
 hartrees
Energy at 0K-277.830862
Energy at 298.15K 
HF Energy-277.830862
Nuclear repulsion energy124.787805
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/3-21G*
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' 3794 3425 129.11 46.41 0.35 0.51
2 A' 1659 1497 166.86 3.06 0.54 0.71
3 A' 1304 1177 323.70 5.16 0.39 0.56
4 A' 1241 1120 240.85 1.97 0.58 0.73
5 A' 958 864 49.40 17.73 0.12 0.21
6 A' 678 612 12.59 6.78 0.54 0.70
7 A' 568 512 12.21 2.79 0.74 0.85
8 A" 750 677 44.31 0.42 0.75 0.86
9 A" 495 447 202.10 3.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5723.1 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 5165.7 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/3-21G*
ABC
0.42294 0.39549 0.20438

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.151 0.000
O2 -0.333 -1.223 0.000
O3 1.213 0.395 0.000
O4 -0.947 0.904 0.000
H5 0.535 -1.668 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41381.23701.20961.8963
O21.41382.23752.21360.9750
O31.23702.23752.21872.1719
O41.20962.21362.21872.9683
H51.89630.97502.17192.9683

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 103.567 O2 N1 O3 114.987
O2 N1 O4 114.869 O3 N1 O4 130.144
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.707      
2 O -0.433      
3 O -0.387      
4 O -0.332      
5 H 0.445      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.144 -2.466 0.000 2.719
CHELPG 1.127 -2.447 0.000 2.694
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.428 -2.716 0.000
y -2.716 -20.175 0.000
z 0.000 0.000 -20.663
Traceless
 xyz
x -5.009 -2.716 0.000
y -2.716 2.871 0.000
z 0.000 0.000 2.138
Polar
3z2-r24.276
x2-y2-5.253
xy-2.716
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.572 -0.530 0.000
y -0.530 2.828 0.000
z 0.000 0.000 0.600


<r2> (average value of r2) Å2
<r2> 56.596
(<r2>)1/2 7.523