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Geometry for C5H6O (3-Methylfuran) 1A' CS

1910171554
InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 INChIKey=KJRRQXYWFQKJIP-UHFFFAOYSA-N

QCISD/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7027 -1.4631 0.0000   -1.4504 -0.7286 0.0000
C2 -1.0781 -0.1524 0.0000   -0.1332 -1.0806 0.0000
C3 0.6553 -1.4670 0.0000   -1.4785 0.6291 0.0000
C4 0.0000 0.6819 0.0000   0.6818 0.0122 0.0000
C5 1.1536 -0.1994 0.0000   -0.2199 1.1499 0.0000
C6 0.0059 2.1855 0.0000   2.1851 0.0448 0.0000
H7 -2.1431 0.0317 0.0000   0.0699 -2.1422 0.0000
H8 1.1234 -2.4408 0.0000   -2.4605 1.0797 0.0000
H9 2.1964 0.0895 0.0000   0.0503 2.1976 0.0000
H10 -1.0163 2.5794 0.0000   2.5971 -0.9702 0.0000
H11 0.5203 2.5770 0.8858   2.5673 0.5661 0.8858
H12 0.5203 2.5770 -0.8858   2.5673 0.5661 -0.8858
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3634 1.3580 2.2572 2.2456 3.7168 2.0759 2.0713 3.2886 4.0547 4.3131 4.3131
C2 1.3634 2.1755 1.3632 2.2322 2.5770 1.0808 3.1754 3.2834 2.7325 3.2847 3.2847
C3 1.3580 2.1755 2.2466 1.3621 3.7098 3.1744 1.0804 2.1904 4.3781 4.1421 4.1421
C4 2.2572 1.3632 2.2466 1.4517 1.5036 2.2395 3.3186 2.2749 2.1526 2.1556 2.1556
C5 2.2456 2.2322 1.3621 1.4517 2.6467 3.3048 2.2416 1.0821 3.5257 2.9823 2.9823
C6 3.7168 2.5770 3.7098 1.5036 2.6467 3.0425 4.7594 3.0318 1.0955 1.0966 1.0966
H7 2.0759 1.0808 3.1744 2.2395 3.3048 3.0425 4.0967 4.3399 2.7857 3.7890 3.7890
H8 2.0713 3.1754 1.0804 3.3186 2.2416 4.7594 4.0967 2.7484 5.4572 5.1309 5.1309
H9 3.2886 3.2834 2.1904 2.2749 1.0821 3.0318 4.3399 2.7484 4.0646 3.1275 3.1275
H10 4.0547 2.7325 4.3781 2.1526 3.5257 1.0955 2.7857 5.4572 4.0646 1.7737 1.7737
H11 4.3131 3.2847 4.1421 2.1556 2.9823 1.0966 3.7890 5.1309 3.1275 1.7737 1.7717
H12 4.3131 3.2847 4.1421 2.1556 2.9823 1.0966 3.7890 5.1309 3.1275 1.7737 1.7717
Maximum atom distance is 5.4572Å between atoms H8 and H10.
picture of 3-Methylfuran
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 111.752 O1 C3 C5 111.294
C2 O1 C3 106.149 C2 C4 C5 104.887
C2 C4 C6 127.959 C3 C5 C4 105.918
C5 C4 C6 127.154
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H7 115.790 O1 C3 H8 115.837
C3 C5 H9 126.945 C4 C2 H7 132.458
C4 C5 H9 127.137 C4 C6 H10 110.849
C4 C6 H11 111.027 C4 C6 H12 111.027
C5 C3 H8 132.869 H10 C6 H11 108.022
H10 C6 H12 108.022 H11 C6 H12 107.760

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.