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

using model chemistry: M06-2X/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-280.833295
Energy at 298.15K 
HF Energy-280.833295
Nuclear repulsion energy127.437059
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 M06-2X/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3780 3780 122.96 43.02 0.17 0.29
2 A' 1834 1834 479.60 2.82 0.73 0.85
3 A' 1432 1432 288.11 15.64 0.20 0.34
4 A' 1374 1374 94.11 3.15 0.66 0.80
5 A' 984 984 160.16 12.40 0.07 0.13
6 A' 702 702 0.20 4.11 0.47 0.64
7 A' 617 617 9.70 1.81 0.64 0.78
8 A" 816 816 13.35 0.05 0.75 0.86
9 A" 511 511 121.09 0.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6024.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6024.5 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 M06-2X/aug-cc-pVDZ
ABC
0.44017 0.41443 0.21346

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.144 0.000
O2 -0.277 -1.207 0.000
O3 1.168 0.442 0.000
O4 -0.966 0.841 0.000
H5 0.602 -1.620 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.37901.20571.19121.8644
O21.37902.19292.16040.9718
O31.20572.19292.17132.1390
O41.19122.16042.17132.9185
H51.86440.97182.13902.9185

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 103.597 O2 N1 O3 115.921
O2 N1 O4 114.198 O3 N1 O4 129.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 1.096      
2 O -0.351      
3 O -0.473      
4 O -0.449      
5 H 0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.038 -2.237 0.000 2.466
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.451 -2.395 0.000
y -2.395 -20.430 0.000
z 0.000 0.000 -21.279
Traceless
 xyz
x -3.596 -2.395 0.000
y -2.395 2.436 0.000
z 0.000 0.000 1.161
Polar
3z2-r22.321
x2-y2-4.021
xy-2.395
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.533 -0.282 0.000
y -0.282 4.061 0.000
z 0.000 0.000 2.296


<r2> (average value of r2) Å2
<r2> 54.779
(<r2>)1/2 7.401