return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries

Listing of experimental geometry data for C4H5NO (3-Methylisoxazole)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from
Calculated rotational constants for C4H5NO (3-Methylisoxazole).

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
rCC 1.514 1 8 1995Kuchitsu(II/23) from C with -N
rCC 1.362 5 9 1995Kuchitsu(II/23) !assumed
rCC 1.427 8 9 1995Kuchitsu(II/23) !assumed, opp N
rCN 1.310 7 8 1995Kuchitsu(II/23) !assumed
rNO 1.403 6 7 1995Kuchitsu(II/23) !assumed
rCO 1.342 5 6 1995Kuchitsu(II/23) !assumed
aCCN 118.8 1 8 7 1995Kuchitsu(II/23) !assumed
aCCC 102.7 5 9 8 1995Kuchitsu(II/23) !assumed
aCCN 112.5 7 8 9 1995Kuchitsu(II/23) !assumed
aCNO 105.2 6 7 8 1995Kuchitsu(II/23) !assumed
aCON 108.8 5 6 7 1995Kuchitsu(II/23) !assumed
aCCO 110.7 6 5 9 1995Kuchitsu(II/23) !assumed
picture of 3-Methylisoxazole

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 5
C-C 2
C=C 1
C=N 1
C-O 1
N-O 1
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)

Calculated geometries for C4H5NO (3-Methylisoxazole).
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
1995Kuchitsu(II/23) Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995  

Got a better number? Please email us at