National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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XVEntropy data
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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 HOONO2 (peroxy nitric acid)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-354.345626
Energy at 298.15K 
HF Energy-354.345626
Nuclear repulsion energy193.587071
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 4082 3715 95.58
2 A 1922 1749 748.50
3 A 1619 1473 96.74
4 A 1553 1414 273.34
5 A 1233 1122 3.06
6 A 1047 953 165.17
7 A 913 831 27.05
8 A 830 756 7.54
9 A 657 598 0.72
10 A 435 396 18.53
11 A 307 280 95.81
12 A 145 132 17.65

Unscaled Zero Point Vibrational Energy (zpe) 7372.1 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 6709.3 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 HF/cc-pVTZ
ABC
0.43550 0.16911 0.12346

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.568 0.064 0.002
O2 -0.543 -0.731 0.090
O3 -1.679 -0.027 -0.149
O4 1.545 -0.570 -0.033
O5 0.413 1.220 0.007
H6 -1.863 0.424 0.663

Atom - Atom Distances (Å)

  N1 O2 O3 O4 O5 H6
N11.36952.25471.16471.16662.5452
O21.36951.35762.09842.17461.8445
O32.25471.35763.27202.44140.9467
O41.16472.09843.27202.11793.6175
O51.16662.17462.44142.11792.4994
H62.54521.84450.94673.61752.4994

picture of peroxy nitric acid
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 O3 111.534 O2 N1 O4 111.536
O2 N1 O5 117.849 O2 O3 H6 104.948
O4 N1 O5 130.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 N 0.604      
2 O -0.094      
3 O -0.170      
4 O -0.291      
5 O -0.304      
6 H 0.254      

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

  x y z Total
  -2.077 0.419 1.431 2.557
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -27.232 -1.237 -2.843
y -1.237 -29.666 0.815
z -2.843 0.815 -24.586
Traceless
 xyz
x -0.106 -1.237 -2.843
y -1.237 -3.757 0.815
z -2.843 0.815 3.863
Polar
3z2-r27.725
x2-y22.434
xy-1.237
xz-2.843
yz0.815

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

  x y z
x 4.836 -0.733 -0.081
y -0.733 3.922 0.087
z -0.081 0.087 2.123

<r2> (averge value of r2) Å2

<r2> 87.774
(<r2>)1/2 9.369