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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

B3LYP/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7011 -1.4528 0.0000   -1.4417 -0.7238 0.0000
C2 -1.0787 -0.1448 0.0000   -0.1279 -1.0808 0.0000
C3 0.6539 -1.4656 0.0000   -1.4757 0.6308 0.0000
C4 0.0000 0.6776 0.0000   0.6775 0.0106 0.0000
C5 1.1433 -0.2028 0.0000   -0.2207 1.1400 0.0000
C6 0.0131 2.1735 0.0000   2.1730 0.0472 0.0000
H7 -2.1383 0.0429 0.0000   0.0764 -2.1374 0.0000
H8 1.1211 -2.4348 0.0000   -2.4520 1.0828 0.0000
H9 2.1816 0.0838 0.0000   0.0496 2.1826 0.0000
H10 -1.0003 2.5741 0.0000   2.5894 -0.9598 0.0000
H11 0.5278 2.5646 0.8796   2.5560 0.5679 0.8796
H12 0.5278 2.5646 -0.8796   2.5560 0.5679 -0.8796
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3615 1.3551 2.2429 2.2281 3.6960 2.0743 2.0700 3.2667 4.0380 4.2923 4.2923
C2 1.3615 2.1786 1.3564 2.2228 2.5625 1.0761 3.1754 3.2683 2.7200 3.2703 3.2703
C3 1.3551 2.1786 2.2407 1.3543 3.6951 3.1736 1.0759 2.1759 4.3652 4.1270 4.1270
C4 2.2429 1.3564 2.2407 1.4430 1.4960 2.2306 3.3081 2.2609 2.1441 2.1478 2.1478
C5 2.2281 2.2228 1.3543 1.4430 2.6314 3.2908 2.2321 1.0771 3.5080 2.9684 2.9684
C6 3.6960 2.5625 3.6951 1.4960 2.6314 3.0279 4.7396 3.0115 1.0897 1.0916 1.0916
H7 2.0743 1.0761 3.1736 2.2306 3.2908 3.0279 4.0942 4.3201 2.7753 3.7737 3.7737
H8 2.0700 3.1754 1.0759 3.3081 2.2321 4.7396 4.0942 2.7327 5.4396 5.1107 5.1107
H9 3.2667 3.2683 2.1759 2.2609 1.0771 3.0115 4.3201 2.7327 4.0405 3.1086 3.1086
H10 4.0380 2.7200 4.3652 2.1441 3.5080 1.0897 2.7753 5.4396 4.0405 1.7632 1.7632
H11 4.2923 3.2703 4.1270 2.1478 2.9684 1.0916 3.7737 5.1107 3.1086 1.7632 1.7593
H12 4.2923 3.2703 4.1270 2.1478 2.9684 1.0916 3.7737 5.1107 3.1086 1.7632 1.7593
Maximum atom distance is 5.4396Å 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 111.221 O1 C3 C5 110.646
C2 O1 C3 106.640 C2 C4 C5 105.080
C2 C4 C6 127.824 C3 C5 C4 106.413
C5 C4 C6 127.096
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H7 116.142 O1 C3 H8 116.279
C3 C5 H9 126.617 C4 C2 H7 132.637
C4 C5 H9 126.970 C4 C6 H10 111.065
C4 C6 H11 111.247 C4 C6 H12 111.247
C5 C3 H8 133.075 H10 C6 H11 107.864
H10 C6 H12 107.864 H11 C6 H12 107.382

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