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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

PBE1PBE/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.0588 -0.2486 0.0000   -0.0815 1.0846 0.0000
C2 0.0000 0.6603 0.0000   0.6523 -0.1023 0.0000
C3 0.4941 -1.5246 0.0000   -1.4296 0.7245 0.0000
C4 -1.1798 -0.0218 0.0000   -0.2045 -1.1622 0.0000
C5 -0.8616 -1.4283 0.0000   -1.5446 -0.6298 0.0000
C6 0.3434 2.1038 0.0000   2.1316 0.0131 0.0000
H7 1.1864 -2.3468 0.0000   -2.1345 1.5359 0.0000
H8 -2.1649 0.4143 0.0000   0.0737 -2.2029 0.0000
H9 -1.5630 -2.2458 0.0000   -2.4610 -1.1960 0.0000
H10 -0.5732 2.6998 0.0000   2.5783 -0.9848 0.0000
H11 0.9338 2.3657 0.8864   2.4819 0.5558 0.8864
H12 0.9338 2.3657 -0.8864   2.4819 0.5558 -0.8864
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3954 1.3954 2.2501 2.2538 2.4588 2.1021 3.2912 3.2959 3.3700 2.7634 2.7634
C2 1.3954 2.2401 1.3628 2.2593 1.4839 3.2327 2.1788 3.2998 2.1186 2.1369 2.1369
C3 1.3954 2.2401 2.2495 1.3591 3.6316 1.0748 3.2909 2.1799 4.3572 4.0142 4.0142
C4 2.2501 1.3628 2.2495 1.4420 2.6151 3.3173 1.0773 2.2568 2.7884 3.3096 3.3096
C5 2.2538 2.2593 1.3591 1.4420 3.7320 2.2446 2.2569 1.0772 4.1381 4.2899 4.2899
C6 2.4588 1.4839 3.6316 2.6151 3.7320 4.5298 3.0242 4.7491 1.0933 1.0968 1.0968
H7 2.1021 3.2327 1.0748 3.3173 2.2446 4.5298 4.3422 2.7513 5.3446 4.8018 4.8018
H8 3.2912 2.1788 3.2909 1.0773 2.2569 3.0242 4.3422 2.7274 2.7851 3.7677 3.7677
H9 3.2959 3.2998 2.1799 2.2568 1.0772 4.7491 2.7513 2.7274 5.0437 5.3185 5.3185
H10 3.3700 2.1186 4.3572 2.7884 4.1381 1.0933 5.3446 2.7851 5.0437 1.7800 1.7800
H11 2.7634 2.1369 4.0142 3.3096 4.2899 1.0968 4.8018 3.7677 5.3185 1.7800 1.7729
H12 2.7634 2.1369 4.0142 3.3096 4.2899 1.0968 4.8018 3.7677 5.3185 1.7800 1.7729
Maximum atom distance is 5.3446Å 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 109.324 O1 C2 C6 117.262
O1 C3 C5 109.807 C2 O1 C3 106.768
C2 C4 C5 107.286 C3 C5 C6 75.229
C4 C2 C6 133.415
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 116.026 C2 C4 H8 126.082
C2 C6 H10 109.651 C2 C6 H11 110.907
C2 C6 H12 110.907 C3 C5 H9 126.560
C4 C5 H9 126.625 C5 C3 H7 134.167
C5 C4 H8 126.632 H10 C6 H11 108.733
H10 C6 H12 108.733 H11 C6 H12 107.843

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