National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for HNO3 (Nitric acid)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.43401 0.40361 0.20883
Rotational Constants from 1960Mil/Mor:1523
Calculated rotational constants for HNO3 (Nitric acid).

Point Group Cs

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rOH 0.964 2 5 1965Cox/Riv:3106
rNO 1.406 1 2 1965Cox/Riv:3106 in NOH
rNO 1.211 1 3 1965Cox/Riv:3106
rNO 1.199 1 4 1965Cox/Riv:3106
aHON 102.15 1 2 5 1965Cox/Riv:3106
aONO 115.0883 2 1 3 1965Cox/Riv:3106
aONO 130.267 3 1 4 1965Cox/Riv:3106
aONO 113.85 2 1 4 1965Cox/Riv:3106
picture of Nitric acid

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-O 1
N-O 1
N=O 2

Atom x (Å) y (Å) z (Å)
N1 0.0000 0.1551 0.0000
O2 -0.2674 -1.2253 0.0000
O3 1.1744 0.4504 0.0000
O4 -0.9844 0.8396 0.0000
H5 0.6192 -1.6037 0.0000

Atom - Atom Distances (Å)

  N1 O2 O3 O4 H5

Calculated geometries for HNO3 (Nitric acid).
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squib reference DOI
1960Mil/Mor:1523 Millen, D.J.; Morton, J.R. "The Microwave Spectrum of Nitric Acid." J. Chem. Soc. 1960, 1523-1528 (1960)  
1965Cox/Riv:3106 Cox, A. Peter, Riveros, Jose M., Microwave Spectrum and Structure of Nitric Acid, J. of Chem. Phys., Vol. 42, #9 pgs. 3106-3112 10.1063/1.1696387

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