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Geometry for C5H6O (2-methylfuran) 1A' CS

1910171554
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 INChIKey=VQKFNUFAXTZWDK-UHFFFAOYSA-N

HF/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.0258 -0.2609 0.0000   -0.0817 1.0553 0.0000
C2 0.0000 0.6572 0.0000   0.6475 -0.1123 0.0000
C3 0.4716 -1.5209 0.0000   -1.4179 0.7246 0.0000
C4 -1.1737 -0.0035 0.0000   -0.2041 -1.1558 0.0000
C5 -0.8665 -1.4166 0.0000   -1.5438 -0.6116 0.0000
C6 0.3848 2.0894 0.0000   2.1245 0.0220 0.0000
H7 1.1515 -2.3378 0.0000   -2.1065 1.5342 0.0000
H8 -2.1460 0.4360 0.0000   0.0627 -2.1889 0.0000
H9 -1.5674 -2.2207 0.0000   -2.4559 -1.1647 0.0000
H10 -0.4972 2.7152 0.0000   2.5903 -0.9540 0.0000
H11 0.9776 2.3302 0.8749   2.4630 0.5648 0.8749
H12 0.9776 2.3302 -0.8749   2.4630 0.5648 -0.8749
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3767 1.3765 2.2146 2.2173 2.4362 2.0807 3.2474 3.2504 3.3432 2.7353 2.7353
C2 1.3767 2.2285 1.3469 2.2475 1.4831 3.2087 2.1573 3.2770 2.1173 2.1261 2.1261
C3 1.3765 2.2285 2.2382 1.3422 3.6114 1.0629 3.2682 2.1557 4.3455 3.9815 3.9815
C4 2.2146 1.3469 2.2382 1.4461 2.6095 3.2948 1.0669 2.2519 2.8016 3.2923 3.2923
C5 2.2173 2.2475 1.3422 1.4461 3.7226 2.2184 2.2514 1.0667 4.1482 4.2666 4.2666
C6 2.4362 1.4831 3.6114 2.6095 3.7226 4.4931 3.0230 4.7316 1.0814 1.0838 1.0838
H7 2.0807 3.2087 1.0629 3.2948 2.2184 4.4931 4.3090 2.7214 5.3152 4.7525 4.7525
H8 3.2474 2.1573 3.2682 1.0669 2.2514 3.0230 4.3090 2.7189 2.8131 3.7563 3.7563
H9 3.2504 3.2770 2.1557 2.2519 1.0667 4.7316 2.7214 2.7189 5.0506 5.2870 5.2870
H10 3.3432 2.1173 4.3455 2.8016 4.1482 1.0814 5.3152 2.8131 5.0506 1.7574 1.7574
H11 2.7353 2.1261 3.9815 3.2923 4.2666 1.0838 4.7525 3.7563 5.2870 1.7574 1.7497
H12 2.7353 2.1261 3.9815 3.2923 4.2666 1.0838 4.7525 3.7563 5.2870 1.7574 1.7497
Maximum atom distance is 5.3152Å between atoms H7 and H10.
picture of 2-methylfuran
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 108.799 O1 C2 C6 116.789
O1 C3 C5 109.286 C2 O1 C3 108.084
C2 C4 C5 107.108 C3 C5 C6 74.816
C4 C2 C6 134.412
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 116.486 C2 C4 H8 126.304
C2 C6 H10 110.317 C2 C6 H11 110.882
C2 C6 H12 110.882 C3 C5 H9 126.617
C4 C5 H9 126.659 C5 C3 H7 134.228
C5 C4 H8 126.588 H10 C6 H11 108.511
H10 C6 H12 108.511 H11 C6 H12 107.644

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