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

using model chemistry: LSDA/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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-279.546605
Energy at 298.15K-279.550222
Nuclear repulsion energy126.528248
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 LSDA/cc-pVDZ
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' 3574 3535 90.29      
2 A' 1830 1810 304.80      
3 A' 1382 1367 257.17      
4 A' 1259 1245 76.19      
5 A' 912 902 179.10      
6 A' 658 651 7.44      
7 A' 573 567 13.03      
8 A" 782 774 12.76      
9 A" 525 519 115.87      

Unscaled Zero Point Vibrational Energy (zpe) 5747.5 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 5684.3 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 LSDA/cc-pVDZ
ABC
0.43432 0.40813 0.21041

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.152 0.000
O2 -0.287 -1.217 0.000
O3 1.178 0.432 0.000
O4 -0.969 0.853 0.000
H5 0.622 -1.606 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.39961.21071.19541.8653
O21.39962.20612.17960.9884
O31.21072.20612.18772.1127
O41.19542.17962.18772.9286
H51.86530.98842.11272.9286

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 101.329 O2 N1 O3 115.181
O2 N1 O4 114.031 O3 N1 O4 130.788
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.261      
2 O -0.118      
3 O -0.189      
4 O -0.153      
5 H 0.200      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.078 -1.981 0.000 2.256
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.718 -2.322 0.000
y -2.322 -20.053 0.000
z 0.000 0.000 -20.468
Traceless
 xyz
x -3.457 -2.322 0.000
y -2.322 2.040 0.000
z 0.000 0.000 1.417
Polar
3z2-r22.835
x2-y2-3.665
xy-2.322
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.650 -0.363 0.000
y -0.363 3.426 0.000
z 0.000 0.000 1.173


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000