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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

PBEPBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.6954 -1.4738 0.0000   -1.4667 -0.7102 0.0000
C2 -1.0875 -0.1559 0.0000   -0.1448 -1.0891 0.0000
C3 0.6758 -1.4711 0.0000   -1.4779 0.6609 0.0000
C4 0.0000 0.6848 0.0000   0.6847 0.0069 0.0000
C5 1.1517 -0.1854 0.0000   -0.1970 1.1498 0.0000
C6 -0.0070 2.1858 0.0000   2.1858 0.0151 0.0000
H7 -2.1617 0.0141 0.0000   0.0360 -2.1614 0.0000
H8 1.1477 -2.4504 0.0000   -2.4619 1.1229 0.0000
H9 2.1990 0.1149 0.0000   0.0927 2.2001 0.0000
H10 -1.0355 2.5801 0.0000   2.5905 -1.0093 0.0000
H11 0.5077 2.5909 0.8885   2.5856 0.5339 0.8885
H12 0.5077 2.5909 -0.8885   2.5856 0.5339 -0.8885
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3750 1.3712 2.2678 2.2520 3.7238 2.0890 2.0858 3.3017 4.0681 4.3311 4.3311
C2 1.3750 2.1998 1.3745 2.2394 2.5790 1.0875 3.2033 3.2977 2.7365 3.2983 3.2983
C3 1.3712 2.1998 2.2593 1.3710 3.7201 3.2027 1.0870 2.1990 4.3978 4.1614 4.1614
C4 2.2678 1.3745 2.2593 1.4434 1.5011 2.2633 3.3386 2.2717 2.1598 2.1634 2.1634
C5 2.2520 2.2394 1.3710 1.4434 2.6392 3.3194 2.2650 1.0895 3.5259 2.9853 2.9853
C6 3.7238 2.5790 3.7201 1.5011 2.6392 3.0592 4.7778 3.0258 1.1015 1.1038 1.1038
H7 2.0890 1.0875 3.2027 2.2633 3.3194 3.0592 4.1262 4.3619 2.8023 3.8150 3.8150
H8 2.0858 3.2033 1.0870 3.3386 2.2650 4.7778 4.1262 2.7724 5.4838 5.1588 5.1588
H9 3.3017 3.2977 2.1990 2.2717 1.0895 3.0258 4.3619 2.7724 4.0669 3.1274 3.1274
H10 4.0681 2.7365 4.3978 2.1598 3.5259 1.1015 2.8023 5.4838 4.0669 1.7807 1.7807
H11 4.3311 3.2983 4.1614 2.1634 2.9853 1.1038 3.8150 5.1588 3.1274 1.7807 1.7770
H12 4.3311 3.2983 4.1614 2.1634 2.9853 1.1038 3.8150 5.1588 3.1274 1.7807 1.7770
Maximum atom distance is 5.4838Å 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 111.130 O1 C3 C5 110.422
C2 O1 C3 106.461 C2 C4 C5 105.226
C2 C4 C6 127.435 C3 C5 C4 106.761
C5 C4 C6 127.339
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H7 115.565 O1 C3 H8 115.619
C3 C5 H9 126.310 C4 C2 H7 133.305
C4 C5 H9 126.929 C4 C6 H10 111.242
C4 C6 H11 111.394 C4 C6 H12 111.394
C5 C3 H8 133.959 H10 C6 H11 107.699
H10 C6 H12 107.699 H11 C6 H12 107.208

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