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

using model chemistry: wB97X-D/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-280.741805
Energy at 298.15K 
HF Energy-280.741805
Nuclear repulsion energy122.581537
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 wB97X-D/SDD
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' 3668 3668 80.29 56.93 0.29 0.45
2 A' 1658 1658 270.79 1.95 0.58 0.73
3 A' 1298 1298 144.24 5.60 0.66 0.79
4 A' 1262 1262 222.24 7.97 0.32 0.49
5 A' 888 888 167.16 15.05 0.15 0.26
6 A' 629 629 0.80 8.80 0.57 0.72
7 A' 549 549 12.51 4.62 0.70 0.82
8 A" 702 702 8.75 0.04 0.75 0.86
9 A" 469 469 204.55 4.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5561.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5561.4 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 wB97X-D/SDD
ABC
0.40727 0.38223 0.19718

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.151 0.000
O2 -0.304 -1.252 0.000
O3 1.223 0.443 0.000
O4 -0.991 0.890 0.000
H5 0.570 -1.707 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.43521.25771.23561.9430
O21.43522.28162.24860.9852
O31.25772.28162.25822.2472
O41.23562.24862.25823.0290
H51.94300.98522.24723.0290

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 105.276 O2 N1 O3 115.677
O2 N1 O4 114.485 O3 N1 O4 129.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.276      
2 O -0.336      
3 O -0.208      
4 O -0.141      
5 H 0.409      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.314 -2.385 0.000 2.723
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.653 -3.007 0.000
y -3.007 -20.476 0.000
z 0.000 0.000 -21.140
Traceless
 xyz
x -4.845 -3.007 0.000
y -3.007 2.921 0.000
z 0.000 0.000 1.925
Polar
3z2-r23.849
x2-y2-5.177
xy-3.007
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.286 -0.405 0.000
y -0.405 3.642 0.000
z 0.000 0.000 1.042


<r2> (average value of r2) Å2
<r2> 58.397
(<r2>)1/2 7.642