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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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

Listing of experimental geometry data for CH3CH(CH3)ONO (Iso-propyl nitrite)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.25169 0.07162 0.05992
Rotational Constants from 1983End/Oka:327
Calculated rotational constants for CH3CH(CH3)ONO (Iso-propyl nitrite).

Point Group C1

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
rCH 1.090 2 1 1987Kuchitsu(II/15) assumed
rCC 1.534 2 6 1987Kuchitsu(II/15) assumed
rCO 1.432 2 11 1987Kuchitsu(II/15)
rON 1.414 11 13 1987Kuchitsu(II/15)
rNO 1.170 12 13 1987Kuchitsu(II/15)
aHCC 109.5 1 2 10 1987Kuchitsu(II/15) assumed
aCCO 107.6 6 2 11 1987Kuchitsu(II/15) assumed
aHCO 109.5 1 2 11 1987Kuchitsu(II/15) assumed
aCON 113.2 2 11 13 1987Kuchitsu(II/15)
aONO 111.2 11 13 12 1987Kuchitsu(II/15)
aCCC 115.2 6 2 10 1987Kuchitsu(II/15)
picture of Iso-propyl nitrite

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 7
C-C 2
C-O 1
N-O 1
N=O 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for CH3CH(CH3)ONO (Iso-propyl nitrite).
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to
squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

Got a better number? Please email us at