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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

BLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.6984 -1.4751 0.0000   -1.4823 -0.6831 0.0000
C2 -1.0872 -0.1529 0.0000   -0.1642 -1.0856 0.0000
C3 0.6767 -1.4728 0.0000   -1.4657 0.6919 0.0000
C4 0.0000 0.6838 0.0000   0.6837 -0.0071 0.0000
C5 1.1538 -0.1907 0.0000   -0.1787 1.1558 0.0000
C6 -0.0063 2.1901 0.0000   2.1899 -0.0290 0.0000
H7 -2.1581 0.0168 0.0000   -0.0056 -2.1581 0.0000
H8 1.1426 -2.4514 0.0000   -2.4395 1.1680 0.0000
H9 2.1976 0.1095 0.0000   0.1323 2.1963 0.0000
H10 -1.0337 2.5842 0.0000   2.5734 -1.0605 0.0000
H11 0.5084 2.5984 0.8861   2.6035 0.4814 0.8861
H12 0.5084 2.5984 -0.8861   2.6035 0.4814 -0.8861
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3782 1.3751 2.2690 2.2540 3.7299 2.0872 2.0839 3.3011 4.0731 4.3399 4.3399
C2 1.3782 2.2031 1.3719 2.2414 2.5803 1.0842 3.2024 3.2952 2.7376 3.3016 3.3016
C3 1.3751 2.2031 2.2603 1.3681 3.7261 3.2023 1.0839 2.1947 4.4028 4.1699 4.1699
C4 2.2690 1.3719 2.2603 1.4477 1.5064 2.2588 3.3369 2.2714 2.1634 2.1701 2.1701
C5 2.2540 2.2414 1.3681 1.4477 2.6484 3.3184 2.2608 1.0860 3.5335 2.9968 2.9968
C6 3.7299 2.5803 3.7261 1.5064 2.6484 3.0583 4.7816 3.0309 1.1004 1.1031 1.1031
H7 2.0872 1.0842 3.2023 2.2588 3.3184 3.0583 4.1215 4.3566 2.8028 3.8157 3.8157
H8 2.0839 3.2024 1.0839 3.3369 2.2608 4.7816 4.1215 2.7697 5.4858 5.1661 5.1661
H9 3.3011 3.2952 2.1947 2.2714 1.0860 3.0309 4.3566 2.7697 4.0701 3.1358 3.1358
H10 4.0731 2.7376 4.4028 2.1634 3.5335 1.1004 2.8028 5.4858 4.0701 1.7786 1.7786
H11 4.3399 3.3016 4.1699 2.1701 2.9968 1.1031 3.8157 5.1661 3.1358 1.7786 1.7723
H12 4.3399 3.3016 4.1699 2.1701 2.9968 1.1031 3.8157 5.1661 3.1358 1.7786 1.7723
Maximum atom distance is 5.4858Å 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 111.192 O1 C3 C5 110.506
C2 O1 C3 106.293 C2 C4 C5 105.264
C2 C4 C6 127.340 C3 C5 C4 106.744
C5 C4 C6 127.396
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H7 115.393 O1 C3 H8 115.364
C3 C5 H9 126.455 C4 C2 H7 133.414
C4 C5 H9 126.801 C4 C6 H10 111.228
C4 C6 H11 111.603 C4 C6 H12 111.603
C5 C3 H8 134.129 H10 C6 H11 107.641
H10 C6 H12 107.641 H11 C6 H12 106.894

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