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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

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.6905 -1.4599 0.0000   -1.4668 -0.6758 0.0000
C2 -1.0768 -0.1556 0.0000   -0.1664 -1.0752 0.0000
C3 0.6664 -1.4615 0.0000   -1.4547 0.6811 0.0000
C4 0.0000 0.6784 0.0000   0.6784 -0.0068 0.0000
C5 1.1456 -0.1903 0.0000   -0.1788 1.1475 0.0000
C6 -0.0072 2.1740 0.0000   2.1739 -0.0290 0.0000
H7 -2.1433 0.0168 0.0000   -0.0048 -2.1434 0.0000
H8 1.1339 -2.4351 0.0000   -2.4235 1.1583 0.0000
H9 2.1866 0.1056 0.0000   0.1276 2.1854 0.0000
H10 -1.0292 2.5659 0.0000   2.5554 -1.0550 0.0000
H11 0.5040 2.5776 0.8826   2.5826 0.4780 0.8826
H12 0.5040 2.5776 -0.8826   2.5826 0.4780 -0.8826
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3603 1.3570 2.2471 2.2323 3.6976 2.0715 2.0687 3.2755 4.0400 4.3020 4.3020
C2 1.3603 2.1781 1.3620 2.2227 2.5634 1.0803 3.1754 3.2738 2.7219 3.2785 3.2785
C3 1.3570 2.1781 2.2413 1.3585 3.6974 3.1749 1.0800 2.1833 4.3698 4.1377 4.1377
C4 2.2471 1.3620 2.2413 1.4378 1.4956 2.2431 3.3136 2.2604 2.1499 2.1540 2.1540
C5 2.2323 2.2227 1.3585 1.4378 2.6304 3.2955 2.2448 1.0822 3.5110 2.9753 2.9753
C6 3.6976 2.5634 3.6974 1.4956 2.6304 3.0360 4.7483 3.0151 1.0946 1.0969 1.0969
H7 2.0715 1.0803 3.1749 2.2431 3.2955 3.0360 4.0929 4.3308 2.7820 3.7875 3.7875
H8 2.0687 3.1754 1.0800 3.3136 2.2448 4.7483 4.0929 2.7501 5.4488 5.1286 5.1286
H9 3.2755 3.2738 2.1833 2.2604 1.0822 3.0151 4.3308 2.7501 4.0490 3.1179 3.1179
H10 4.0400 2.7219 4.3698 2.1499 3.5110 1.0946 2.7820 5.4488 4.0490 1.7691 1.7691
H11 4.3020 3.2785 4.1377 2.1540 2.9753 1.0969 3.7875 5.1286 3.1179 1.7691 1.7652
H12 4.3020 3.2785 4.1377 2.1540 2.9753 1.0969 3.7875 5.1286 3.1179 1.7691 1.7652
Maximum atom distance is 5.4488Å 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 111.263 O1 C3 C5 110.587
C2 O1 C3 106.565 C2 C4 C5 105.067
C2 C4 C6 127.484 C3 C5 C4 106.518
C5 C4 C6 127.449
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H7 115.675 O1 C3 H8 115.719
C3 C5 H9 126.527 C4 C2 H7 133.062
C4 C5 H9 126.955 C4 C6 H10 111.253
C4 C6 H11 111.451 C4 C6 H12 111.451
C5 C3 H8 133.694 H10 C6 H11 107.661
H10 C6 H12 107.661 H11 C6 H12 107.153

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