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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

CBS-Q


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7008 -1.4368 0.0000   -1.4483 -0.6765 0.0000
C2 -1.0677 -0.1412 0.0000   -0.1591 -1.0652 0.0000
C3 0.6389 -1.4617 0.0000   -1.4508 0.6633 0.0000
C4 0.0000 0.6715 0.0000   0.6714 -0.0113 0.0000
C5 1.1420 -0.2194 0.0000   -0.2002 1.1455 0.0000
C6 0.0178 2.1727 0.0000   2.1727 -0.0187 0.0000
H7 -2.1230 0.0459 0.0000   0.0103 -2.1235 0.0000
H8 1.0906 -2.4333 0.0000   -2.4147 1.1313 0.0000
H9 2.1807 0.0529 0.0000   0.0895 2.1795 0.0000
H10 -0.9917 2.5761 0.0000   2.5591 -1.0348 0.0000
H11 0.5320 2.5606 0.8777   2.5692 0.4890 0.8777
H12 0.5320 2.5606 -0.8777   2.5692 0.4890 -0.8777
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3466 1.3398 2.2217 2.2086 3.6803 2.0546 2.0499 3.2437 4.0234 4.2742 4.2742
C2 1.3466 2.1579 1.3418 2.2111 2.5558 1.0717 3.1484 3.2542 2.7183 3.2602 3.2602
C3 1.3398 2.1579 2.2268 1.3404 3.6871 3.1466 1.0715 2.1613 4.3546 4.1183 4.1183
C4 2.2217 1.3418 2.2268 1.4484 1.5013 2.2132 3.2908 2.2667 2.1473 2.1499 2.1499
C5 2.2086 2.2111 1.3404 1.4484 2.6431 3.2757 2.2145 1.0738 3.5167 2.9783 2.9783
C6 3.6803 2.5558 3.6871 1.5013 2.6431 3.0176 4.7293 3.0285 1.0871 1.0887 1.0887
H7 2.0546 1.0717 3.1466 2.2132 3.2757 3.0176 4.0588 4.3037 2.7715 3.7607 3.7607
H8 2.0499 3.1484 1.0715 3.2908 2.2145 4.7293 4.0588 2.7147 5.4249 5.1011 5.1011
H9 3.2437 3.2542 2.1613 2.2667 1.0738 3.0285 4.3037 2.7147 4.0534 3.1268 3.1268
H10 4.0234 2.7183 4.3546 2.1473 3.5167 1.0871 2.7715 5.4249 4.0534 1.7585 1.7585
H11 4.2742 3.2602 4.1183 2.1499 2.9783 1.0887 3.7607 5.1011 3.1268 1.7585 1.7553
H12 4.2742 3.2602 4.1183 2.1499 2.9783 1.0887 3.7607 5.1011 3.1268 1.7585 1.7553
Maximum atom distance is 5.4249Å 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 111.458 O1 C3 C5 110.979
C2 O1 C3 106.883 C2 C4 C5 104.770
C2 C4 C6 127.952 C3 C5 C4 105.910
C5 C4 C6 127.278
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H7 115.868 O1 C3 H8 116.007
C3 C5 H9 126.735 C4 C2 H7 132.673
C4 C5 H9 127.355 C4 C6 H10 111.102
C4 C6 H11 111.214 C4 C6 H12 111.214
C5 C3 H8 133.014 H10 C6 H11 107.845
H10 C6 H12 107.845 H11 C6 H12 107.448

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