National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 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 cccbdb@nist.gov.

return to home page

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

Listing of experimental geometry data for CH3CH(CH3)ONO (Isopropyl nitrite)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.25169 0.07162 0.05992
Rotational Constants from 1983End/Oka:327
Calculated rotational constants for CH3CH(CH3)ONO (Isopropyl 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 Isopropyl 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 (Isopropyl nitrite).
References
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 cccbdb@nist.gov.
squib reference DOI
1983End/Oka:327 K Endo, H okamatsu, Y Kamura "MICROWAVE-SPECTRUM AND STRUCTURE OF ISOPROPYL NITRITE" NIPPON KAGAKU KAISHI 3, 327-331, 1983 10.1246/nikkashi.1983.327
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 cccbdb@nist.gov

Browse
PreviousNext