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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
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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 C4H10O (Propane, 2-methoxy-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from
Calculated rotational constants for C4H10O (Propane, 2-methoxy-).

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
rCO 1.416 5 1987Kuchitsu(II/15) to end C
rCO 1.422 5 14 1987Kuchitsu(II/15) to propyl side
rCC 1.528 6 14 1987Kuchitsu(II/15)
rCC 1.519 10 14 1987Kuchitsu(II/15)
rCH 1.090 6 7 1987Kuchitsu(II/15) !assumed, propyl side, end C
rCH 1.095 14 15 1987Kuchitsu(II/15) !assumed, propyl side, center C
rCH 1.095 1 2 1987Kuchitsu(II/15) methyl side
aCOC 112.5 1 5 14 1987Kuchitsu(II/15)
aCCO 113.7 5 14 6 1987Kuchitsu(II/15)
aCCO 107.7 5 14 10 1987Kuchitsu(II/15)
aCCC 112.7 6 14 10 1987Kuchitsu(II/15)
dCOCH 47 1 5 14 15 1987Kuchitsu(II/15)
dCOCC 71.9 1 5 14 6 1987Kuchitsu(II/15) !assumed
dCOCC 162.6 1 5 14 10 1987Kuchitsu(II/15) !assumed
picture of Propane, 2-methoxy-

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 2
C-O 2

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C4H10O (Propane, 2-methoxy-).
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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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