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

using model chemistry: M06-2X/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-280.782132
Energy at 298.15K 
HF Energy-280.782132
Nuclear repulsion energy127.257605
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/6-31+G**
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' 3790 3609 135.36 42.46 0.21 0.34
2 A' 1842 1754 503.59 3.13 0.71 0.83
3 A' 1439 1370 306.14 14.63 0.24 0.39
4 A' 1364 1299 97.10 3.63 0.69 0.82
5 A' 990 942 168.94 12.30 0.08 0.15
6 A' 701 668 0.27 5.00 0.53 0.69
7 A' 617 587 10.92 2.31 0.67 0.80
8 A" 805 767 12.76 0.11 0.75 0.86
9 A" 487 464 147.00 0.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6017.2 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 5729.6 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/6-31+G**
ABC
0.43888 0.41346 0.21290

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.143 0.000
O2 -0.283 -1.206 0.000
O3 1.173 0.437 0.000
O4 -0.963 0.848 0.000
H5 0.592 -1.631 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.37791.20881.19371.8700
O21.37792.19452.16290.9730
O31.20882.19452.17522.1476
O41.19372.16292.17522.9262
H51.87000.97302.14762.9262

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 104.066 O2 N1 O3 115.921
O2 N1 O4 114.324 O3 N1 O4 129.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.069      
2 O -0.193      
3 O -0.156      
4 O -0.100      
5 H 0.380      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.131 -2.367 0.000 2.623
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.722 -2.624 0.000
y -2.624 -20.519 0.000
z 0.000 0.000 -21.291
Traceless
 xyz
x -3.817 -2.624 0.000
y -2.624 2.487 0.000
z 0.000 0.000 1.329
Polar
3z2-r22.659
x2-y2-4.203
xy-2.624
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.381 -0.299 0.000
y -0.299 3.754 0.000
z 0.000 0.000 1.937


<r2> (average value of r2) Å2
<r2> 54.972
(<r2>)1/2 7.414