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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7019 -1.4299 0.0000   -1.4428 -0.6750 0.0000
C2 -1.0664 -0.1348 0.0000   -0.1548 -1.0637 0.0000
C3 0.6351 -1.4590 0.0000   -1.4469 0.6623 0.0000
C4 0.0000 0.6689 0.0000   0.6688 -0.0125 0.0000
C5 1.1361 -0.2222 0.0000   -0.2009 1.1401 0.0000
C6 0.0240 2.1637 0.0000   2.1638 -0.0165 0.0000
H7 -2.1149 0.0620 0.0000   0.0225 -2.1157 0.0000
H8 1.0904 -2.4235 0.0000   -2.4027 1.1356 0.0000
H9 2.1705 0.0455 0.0000   0.0861 2.1693 0.0000
H10 -0.9803 2.5665 0.0000   2.5477 -1.0281 0.0000
H11 0.5380 2.5450 0.8748   2.5546 0.4903 0.8748
H12 0.5380 2.5450 -0.8748   2.5546 0.4903 -0.8748
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3454 1.3373 2.2131 2.1993 3.6662 2.0549 2.0493 3.2291 4.0061 4.2547 4.2547
C2 1.3454 2.1561 1.3354 2.2043 2.5440 1.0668 3.1448 3.2420 2.7027 3.2436 3.2436
C3 1.3373 2.1561 2.2207 1.3345 3.6739 3.1426 1.0666 2.1496 4.3376 4.0996 4.0996
C4 2.2131 1.3354 2.2207 1.4439 1.4950 2.2002 3.2791 2.2583 2.1359 2.1387 2.1387
C5 2.1993 2.2043 1.3345 1.4439 2.6323 3.2634 2.2018 1.0685 3.5009 2.9631 2.9631
C6 3.6662 2.5440 3.6739 1.4950 2.6323 2.9986 4.7095 3.0157 1.0821 1.0839 1.0839
H7 2.0549 1.0668 3.1426 2.2002 3.2634 2.9986 4.0561 4.2854 2.7495 3.7374 3.7374
H8 2.0493 3.1448 1.0666 3.2791 2.2018 4.7095 4.0561 2.6949 5.4026 5.0751 5.0751
H9 3.2291 3.2420 2.1496 2.2583 1.0685 3.0157 4.2854 2.6949 4.0353 3.1109 3.1109
H10 4.0061 2.7027 4.3376 2.1359 3.5009 1.0821 2.7495 5.4026 4.0353 1.7524 1.7524
H11 4.2547 3.2436 4.0996 2.1387 2.9631 1.0839 3.7374 5.0751 3.1109 1.7524 1.7495
H12 4.2547 3.2436 4.0996 2.1387 2.9631 1.0839 3.7374 5.0751 3.1109 1.7524 1.7495
Maximum atom distance is 5.4026Å 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 111.283 O1 C3 C5 110.805
C2 O1 C3 106.969 C2 C4 C5 104.888
C2 C4 C6 127.924 C3 C5 C4 106.056
C5 C4 C6 127.188
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H7 116.357 O1 C3 H8 116.516
C3 C5 H9 126.559 C4 C2 H7 132.360
C4 C5 H9 127.386 C4 C6 H10 110.937
C4 C6 H11 111.060 C4 C6 H12 111.060
C5 C3 H8 132.680 H10 C6 H11 108.010
H10 C6 H12 108.010 H11 C6 H12 107.621

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