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

Listing of experimental geometry data for C4H4O (Furan)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.31512 0.30843 0.15580
Rotational Constants from 1966Herzberg
Calculated rotational constants for C4H4O (Furan).

Point Group C2v

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 1.362 1 2 1966Herzberg
rCC 1.361 2 4 1966Herzberg
rCC 1.431 4 5 1966Herzberg
rCH 1.076 2 6 1966Herzberg
aCOC 106.6 2 1 3 1966Herzberg
aCCO 110.7 1 2 4 1966Herzberg
aCCC 106.1 2 4 5 1966Herzberg
aHCC 127.9 2 4 8 1966Herzberg
aHCO 115.9 1 2 6 1966Herzberg
aHCC 133.4 4 2 6 1966Herzberg by symmetry
aHCC 126 5 4 8 1966Herzberg by symmetry
picture of Furan

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-O 2
C=C 2
C-C 1
H-C 4

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 1.1626
C2 0.0000 1.0920 0.3487
C3 0.0000 -1.0920 0.3487
C4 0.0000 0.7169 -0.9596
C5 0.0000 -0.7169 -0.9596
H6 0.0000 2.0473 0.8439
H7 0.0000 -2.0473 0.8439
H8 0.0000 1.3509 -1.8290
H9 0.0000 -1.3509 -1.8290

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9
O11.36201.36202.24012.24012.07202.07203.28253.2825
C21.36202.18401.36102.23241.07603.17812.19303.2726
C31.36202.18402.23241.36103.17811.07603.27262.1930
C42.24011.36102.23241.43382.24113.30051.07602.2431
C52.24012.23241.36101.43383.30052.24112.24311.0760
H62.07201.07603.17812.24113.30054.09462.76214.3234
H72.07203.17811.07603.30052.24114.09464.32342.7621
H83.28252.19303.27261.07602.24312.76214.32342.7017
H93.28253.27262.19302.24311.07604.32342.76212.7017

Calculated geometries for C4H4O (Furan).


References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  

Got a better number? Please email us at cccbdb@nist.gov


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