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

Listing of experimental geometry data for C3H3NO (Isoxazole)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.32644 0.31939 0.16134
Rotational Constants from 1975Sti:2560
Calculated rotational constants for C3H3NO (Isoxazole).

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
rCH 1.075 1 2 1975Sti:2560
rCO 1.344 2 5 1975Sti:2560
rNO 1.399 5 8 1975Sti:2560
rCN 1.309 7 8 1975Sti:2560
rCH 1.077 6 7 1975Sti:2560
rCC 1.425 4 7 1975Sti:2560
rCH 1.074 3 4 1975Sti:2560
rCC 1.356 2 4 1975Sti:2560
aHCC 133.4 1 2 4 1975Sti:2560
aCCO 110.6 4 2 5 1975Sti:2560
aCON 108.8 2 5 8 1975Sti:2560
aCNO 105.3 5 8 7 1975Sti:2560
aCCN 112.3 4 7 8 1975Sti:2560
aHCN 118.6 6 7 8 1975Sti:2560
aCCC 103 2 4 7 1975Sti:2560
aHCC 128.5 2 4 3 1975Sti:2560 going away from O
picture of Isoxazole

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

Atom x (Å) y (Å) z (Å)
H1 -0.1778 2.1863 0.0000
C2 0.0000 1.1262 0.0000
H3 2.1494 0.6954 0.0000
C4 1.1258 0.3703 0.0000
O5 -1.0939 0.3453 0.0000
H6 1.1568 -1.8937 0.0000
C7 0.6179 -0.9612 0.0000
N8 -0.6914 -0.9946 0.0000

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 C7 N8
H11.07502.76382.23552.05644.29273.24653.2221
C21.07502.19211.35601.34403.23382.17692.2306
H32.76382.19211.07403.26212.77282.25603.3054
C42.23551.35601.07402.21982.26421.42502.2726
O52.05641.34403.26212.21983.17462.15341.3990
H64.29273.23382.77282.26423.17461.07702.0552
C73.24652.17692.25601.42502.15341.07701.3097
N83.22212.23063.30542.27261.39902.05521.3097

Calculated geometries for C3H3NO (Isoxazole).


References
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squib reference DOI
1975Sti:2560 Stiefvater, Otto, The complete structure of isoxazole from naturally occurring isotopic forms by double resonance modulated microwave spectroscopy, J. of Chem. Phys., Vol. 63, #6, pgs. 2560-2569 10.1063/1.431647

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