National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

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

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-279.566231
Energy at 298.15K-279.561858
Nuclear repulsion energy130.739177
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 4074 3707 160.63
2 A' 1940 1766 686.88
3 A' 1583 1440 371.25
4 A' 1484 1350 179.77
5 A' 1132 1030 118.25
6 A' 792 720 4.93
7 A' 691 629 12.42
8 A" 928 844 29.88
9 A" 541 492 140.32

Unscaled Zero Point Vibrational Energy (zpe) 6581.1 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 5989.4 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 HF/cc-pVTZ
ABC
0.45834 0.43346 0.22277

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.134 0.000
O2 -0.295 -1.165 0.000
O3 1.149 0.404 0.000
O4 -0.922 0.845 0.000
H5 0.542 -1.611 0.000

Atom - Atom Distances (Å)

  N1 O2 O3 O4 H5
N11.33241.18051.16421.8272
O21.33242.13252.10570.9483
O31.18052.13252.11782.1040
O41.16422.10572.11782.8591
H51.82720.94832.10402.8591

picture of Nitric acid
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H5 105.237 O2 N1 O3 115.990
O2 N1 O4 114.839 O3 N1 O4 129.171
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.608 0.959 1.123 0.916
2 O -0.229 -0.499 -0.785 -0.489
3 O -0.350 -0.495 -0.543 -0.478
4 O -0.286 -0.404 -0.497 -0.389
5 H 0.257 0.439 0.697 0.439

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  0.936 -2.617 0.000 2.780
CHELPG        
AIM -0.432 0.264 0.000 0.506

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -24.685 -2.291 0.000
y -2.291 -19.969 0.000
z 0.000 0.000 -20.614
Traceless
 xyz
x -4.393 -2.291 0.000
y -2.291 2.680 0.000
z 0.000 0.000 1.713
Polar
3z2-r23.426
x2-y2-4.716
xy-2.291
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 3.862 -0.370 0.000
y -0.370 3.134 0.000
z 0.000 0.000 1.608

<r2> (averge value of r2) Å2

<r2> 52.545
(<r2>)1/2 7.249