National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 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).
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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.  

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