National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XXH-bond dimers
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III.D.1.a.

All results from a given calculation for HOONO2 (peroxy nitric acid)

using model chemistry: B3PW91/TZVP

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-356.014431
Energy at 298.15K 
HF Energy-356.014431
Nuclear repulsion energy185.873447
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 B3PW91/TZVP
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A 3729 3596 50.57
2 A 1834 1769 440.20
3 A 1425 1374 60.75
4 A 1376 1327 241.23
5 A 1018 981 44.06
6 A 829 799 124.90
7 A 746 720 11.08
8 A 669 645 10.45
9 A 464 447 17.45
10 A 382 368 88.94
11 A 311 300 10.37
12 A 147 141 11.84

Unscaled Zero Point Vibrational Energy (zpe) 6464.1 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 6233.3 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 B3PW91/TZVP
ABC
0.40307 0.15437 0.11296

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.630 0.077 0.001
O2 -0.626 -0.772 0.049
O3 -1.743 0.034 -0.136
O4 1.589 -0.619 -0.013
O5 0.474 1.252 0.004
H6 -1.971 0.310 0.765

Atom - Atom Distances (Å)

  N1 O2 O3 O4 O5 H6
N11.51732.37721.18551.18492.7213
O21.51731.38932.22182.30421.8690
O32.37721.38933.39772.53330.9704
O41.18552.22183.39772.17823.7613
O51.18492.30422.53332.17822.7288
H62.72131.86900.97043.76132.7288

picture of peroxy nitric acid
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 O3 109.663 O2 N1 O4 109.974
O2 N1 O5 116.477 O2 O3 H6 103.326
O4 N1 O5 133.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.242      
2 O -0.089      
3 O -0.211      
4 O -0.125      
5 O -0.110      
6 H 0.293      

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

  x y z Total
  -1.397 0.571 1.604 2.202
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -26.712 -0.818 -3.456
y -0.818 -29.917 0.643
z -3.456 0.643 -24.747
Traceless
 xyz
x 0.620 -0.818 -3.456
y -0.818 -4.188 0.643
z -3.456 0.643 3.568
Polar
3z2-r27.136
x2-y23.205
xy-0.818
xz-3.456
yz0.643

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

  x y z
x 5.922 -0.488 -0.136
y -0.488 4.426 0.060
z -0.136 0.060 2.284

<r2> (averge value of r2) Å2

<r2> 94.323
(<r2>)1/2 9.712