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
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
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: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-354.456873
Energy at 298.15K 
HF Energy-354.456873
Nuclear repulsion energy186.717409
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A 3591 3550 49.60
2 A 1858 1837 356.57
3 A 1391 1375 78.67
4 A 1371 1355 194.77
5 A 1019 1007 58.48
6 A 805 795 100.41
7 A 743 734 8.89
8 A 674 666 10.34
9 A 449 444 21.30
10 A 353 349 37.99
11 A 287 284 34.61
12 A 170 168 14.97

Unscaled Zero Point Vibrational Energy (zpe) 6354.9 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 6281.9 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 LSDA/cc-pVTZ
ABC
0.40446 0.15731 0.11460

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.627 0.082 -0.003
O2 -0.617 -0.787 0.043
O3 -1.719 0.015 -0.129
O4 1.599 -0.596 -0.006
O5 0.427 1.250 -0.002
H6 -1.899 0.359 0.772

Atom - Atom Distances (Å)

  N1 O2 O3 O4 O5 H6
N11.51832.35061.18511.18512.6569
O21.51831.37402.22472.28961.8677
O32.35061.37403.37612.47940.9816
O41.18512.22473.37612.18683.7088
O51.18512.28962.47942.18682.6085
H62.65691.86770.98163.70882.6085

picture of peroxy nitric acid
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 O3 108.620 O2 N1 O4 110.149
O2 N1 O5 115.202 O2 O3 H6 103.659
O4 N1 O5 134.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 N 0.352      
2 O -0.107      
3 O -0.152      
4 O -0.164      
5 O -0.163      
6 H 0.234      

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

  x y z Total
  -1.296 0.599 1.465 2.045
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -26.682 -0.901 -3.097
y -0.901 -29.394 0.711
z -3.097 0.711 -24.746
Traceless
 xyz
x 0.388 -0.901 -3.097
y -0.901 -3.680 0.711
z -3.097 0.711 3.292
Polar
3z2-r26.584
x2-y22.712
xy-0.901
xz-3.097
yz0.711

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

  x y z
x 6.049 -0.432 -0.155
y -0.432 4.327 0.082
z -0.155 0.082 2.381

<r2> (averge value of r2) Å2

<r2> 93.010
(<r2>)1/2 9.644