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

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-280.995229
Energy at 298.15K 
HF Energy-280.995229
Nuclear repulsion energy125.996646
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 B3LYP/TZVP
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' 3712 3583 93.56 47.90 0.26 0.41
2 A' 1746 1686 414.98 1.91 0.67 0.80
3 A' 1341 1295 318.76 10.84 0.21 0.35
4 A' 1311 1266 52.54 5.98 0.60 0.75
5 A' 895 864 194.75 9.73 0.09 0.16
6 A' 641 619 23.61 9.74 0.43 0.60
7 A' 581 561 6.64 3.80 0.60 0.75
8 A" 766 740 8.64 0.09 0.75 0.86
9 A" 470 454 137.28 1.79 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5731.9 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 5533.6 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 B3LYP/TZVP
ABC
0.43485 0.39873 0.20800

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.158 0.000
O2 -0.266 -1.239 0.000
O3 1.169 0.468 0.000
O4 -0.981 0.837 0.000
H5 0.624 -1.634 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.42261.20941.19301.8973
O21.42262.23042.19590.9730
O31.20942.23042.18152.1715
O41.19302.19592.18152.9460
H51.89730.97302.17152.9460

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 103.137 O2 N1 O3 115.626
O2 N1 O4 113.901 O3 N1 O4 130.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.216      
2 O -0.213      
3 O -0.171      
4 O -0.126      
5 H 0.293      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.186 -2.024 0.000 2.346
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.574 -2.667 0.000
y -2.667 -20.819 0.000
z 0.000 0.000 -21.098
Traceless
 xyz
x -3.616 -2.667 0.000
y -2.667 2.017 0.000
z 0.000 0.000 1.599
Polar
3z2-r23.197
x2-y2-3.755
xy-2.667
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.283 -0.299 0.000
y -0.299 3.839 0.000
z 0.000 0.000 1.684


<r2> (average value of r2) Å2
<r2> 55.918
(<r2>)1/2 7.478