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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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.6982 -1.4465 0.0000   -1.4351 -0.7212 0.0000
C2 -1.0723 -0.1438 0.0000   -0.1266 -1.0744 0.0000
C3 0.6523 -1.4587 0.0000   -1.4689 0.6289 0.0000
C4 0.0000 0.6730 0.0000   0.6729 0.0108 0.0000
C5 1.1401 -0.2042 0.0000   -0.2224 1.1367 0.0000
C6 0.0104 2.1672 0.0000   2.1667 0.0450 0.0000
H7 -2.1302 0.0401 0.0000   0.0741 -2.1293 0.0000
H8 1.1136 -2.4278 0.0000   -2.4453 1.0746 0.0000
H9 2.1774 0.0800 0.0000   0.0452 2.1784 0.0000
H10 -1.0028 2.5632 0.0000   2.5789 -0.9617 0.0000
H11 0.5221 2.5575 0.8786   2.5488 0.5629 0.8786
H12 0.5221 2.5575 -0.8786   2.5488 0.5629 -0.8786
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3553 1.3506 2.2315 2.2186 3.6825 2.0641 2.0605 3.2556 4.0212 4.2770 4.2770
C2 1.3553 2.1687 1.3479 2.2132 2.5520 1.0738 3.1614 3.2574 2.7078 3.2574 3.2574
C3 1.3506 2.1687 2.2293 1.3460 3.6823 3.1605 1.0733 2.1664 4.3491 4.1132 4.1132
C4 2.2315 1.3479 2.2293 1.4385 1.4942 2.2222 3.2947 2.2567 2.1397 2.1437 2.1437
C5 2.2186 2.2132 1.3460 1.4385 2.6267 3.2793 2.2238 1.0756 3.5000 2.9632 2.9632
C6 3.6825 2.5520 3.6823 1.4942 2.6267 3.0177 4.7256 3.0087 1.0878 1.0891 1.0891
H7 2.0641 1.0738 3.1605 2.2222 3.2793 3.0177 4.0758 4.3078 2.7635 3.7608 3.7608
H8 2.0605 3.1614 1.0733 3.2947 2.2238 4.7256 4.0758 2.7242 5.4212 5.0966 5.0966
H9 3.2556 3.2574 2.1664 2.2567 1.0756 3.0087 4.3078 2.7242 4.0348 3.1064 3.1064
H10 4.0212 2.7078 4.3491 2.1397 3.5000 1.0878 2.7635 5.4212 4.0348 1.7599 1.7599
H11 4.2770 3.2574 4.1132 2.1437 2.9632 1.0891 3.7608 5.0966 3.1064 1.7599 1.7572
H12 4.2770 3.2574 4.1132 2.1437 2.9632 1.0891 3.7608 5.0966 3.1064 1.7599 1.7572
Maximum atom distance is 5.4212Å 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 111.276 O1 C3 C5 110.728
C2 O1 C3 106.540 C2 C4 C5 105.125
C2 C4 C6 127.697 C3 C5 C4 106.331
C5 C4 C6 127.178
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H7 115.881 O1 C3 H8 115.968
C3 C5 H9 126.568 C4 C2 H7 132.843
C4 C5 H9 127.101 C4 C6 H10 110.949
C4 C6 H11 111.198 C4 C6 H12 111.198
C5 C3 H8 133.304 H10 C6 H11 107.889
H10 C6 H12 107.889 H11 C6 H12 107.558

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