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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

MP2/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.6813 -1.4689 0.0000   -1.4717 -0.6754 0.0000
C2 -1.0774 -0.1674 0.0000   -0.1718 -1.0767 0.0000
C3 0.6771 -1.4599 0.0000   -1.4572 0.6831 0.0000
C4 0.0000 0.6810 0.0000   0.6810 -0.0028 0.0000
C5 1.1507 -0.1756 0.0000   -0.1709 1.1514 0.0000
C6 -0.0255 2.1794 0.0000   2.1792 -0.0343 0.0000
H7 -2.1440 -0.0002 0.0000   -0.0089 -2.1440 0.0000
H8 1.1522 -2.4286 0.0000   -2.4239 1.1621 0.0000
H9 2.1897 0.1233 0.0000   0.1322 2.1891 0.0000
H10 -1.0541 2.5503 0.0000   2.5460 -1.0644 0.0000
H11 0.4784 2.5811 0.8844   2.5830 0.4680 0.8844
H12 0.4784 2.5811 -0.8844   2.5830 0.4680 -0.8844
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3604 1.3585 2.2553 2.2426 3.7068 2.0728 2.0696 3.2830 4.0365 4.3046 4.3046
C2 1.3604 2.1792 1.3713 2.2281 2.5717 1.0796 3.1756 3.2800 2.7178 3.2798 3.2798
C3 1.3585 2.1792 2.2454 1.3689 3.7065 3.1764 1.0789 2.1896 4.3680 4.1414 4.1414
C4 2.2553 1.3713 2.2454 1.4345 1.4986 2.2496 3.3162 2.2596 2.1461 2.1497 2.1497
C5 2.2426 2.2281 1.3689 1.4345 2.6323 3.2994 2.2531 1.0811 3.5059 2.9720 2.9720
C6 3.7068 2.5717 3.7065 1.4986 2.6323 3.0395 4.7561 3.0223 1.0935 1.0943 1.0943
H7 2.0728 1.0796 3.1764 2.2496 3.2994 3.0395 4.0942 4.3354 2.7737 3.7845 3.7845
H8 2.0696 3.1756 1.0789 3.3162 2.2531 4.7561 4.0942 2.7547 5.4459 5.1316 5.1316
H9 3.2830 3.2800 2.1896 2.2596 1.0811 3.0223 4.3354 2.7547 4.0512 3.1226 3.1226
H10 4.0365 2.7178 4.3680 2.1461 3.5059 1.0935 2.7737 5.4459 4.0512 1.7697 1.7697
H11 4.3046 3.2798 4.1414 2.1497 2.9720 1.0943 3.7845 5.1316 3.1226 1.7697 1.7687
H12 4.3046 3.2798 4.1414 2.1497 2.9720 1.0943 3.7845 5.1316 3.1226 1.7697 1.7687
Maximum atom distance is 5.4459Å 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 111.294 O1 C3 C5 110.620
C2 O1 C3 106.545 C2 C4 C5 105.120
C2 C4 C6 127.245 C3 C5 C4 106.421
C5 C4 C6 127.636
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H7 115.833 O1 C3 H8 115.746
C3 C5 H9 126.289 C4 C2 H7 132.873
C4 C5 H9 127.290 C4 C6 H10 110.805
C4 C6 H11 111.052 C4 C6 H12 111.052
C5 C3 H8 133.634 H10 C6 H11 107.980
H10 C6 H12 107.980 H11 C6 H12 107.837

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