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Geometry for C5H4O2 (furfural) 1A' OCCO trans

1910171554
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H INChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N

HF/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2606 -0.2666 0.0000   0.1339 1.2815 0.0000
C2 1.0913 -1.6282 0.0000   -1.2138 1.5391 0.0000
C3 -0.2202 -1.9289 0.0000   -1.9032 0.3835 0.0000
C4 0.0000 0.2955 0.0000   0.2811 -0.0908 0.0000
C5 -0.9285 -0.6757 0.0000   -0.9284 -0.6758 0.0000
C6 -0.1072 1.7412 0.0000   1.6239 -0.6374 0.0000
O7 -1.1616 2.3390 0.0000   1.8686 -1.8244 0.0000
H8 1.9759 -2.2159 0.0000   -1.5010 2.5615 0.0000
H9 -0.6481 -2.9033 0.0000   -2.9619 0.2760 0.0000
H10 -1.9827 -0.5272 0.0000   -1.1112 -1.7246 0.0000
H11 0.8509 2.2440 0.0000   2.3969 0.1197 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11
O1 1.3721 2.2262 1.3802 2.2270 2.4294 3.5575 2.0764 3.2550 3.2537 2.5438
C2 1.3721 1.3455 2.2117 2.2332 3.5762 4.5623 1.0620 2.1567 3.2652 3.8797
C3 2.2262 1.3455 2.2353 1.4396 3.6718 4.3705 2.2148 1.0642 2.2520 4.3082
C4 1.3802 2.2117 2.2353 1.3436 1.4497 2.3506 3.1955 3.2638 2.1466 2.1262
C5 2.2270 2.2332 1.4396 1.3436 2.5526 3.0237 3.2876 2.2452 1.0646 3.4192
C6 2.4294 3.5762 3.6718 1.4497 2.5526 1.2120 4.4719 4.6759 2.9433 1.0820
O7 3.5575 4.5623 4.3705 2.3506 3.0237 1.2120 5.5309 5.2674 2.9815 2.0147
H8 2.0764 1.0620 2.2148 3.1955 3.2876 4.4719 5.5309 2.7126 4.3038 4.5996
H9 3.2550 2.1567 1.0642 3.2638 2.2452 4.6759 5.2674 2.7126 2.7253 5.3611
H10 3.2537 3.2652 2.2520 2.1466 1.0646 2.9433 2.9815 4.3038 2.7253 3.9634
H11 2.5438 3.8797 4.3082 2.1262 3.4192 1.0820 2.0147 4.5996 5.3611 3.9634
Maximum atom distance is 5.5309Å between atoms O7 and H8.
picture of furfural
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 109.999 O1 C4 C5 109.685
O1 C4 C6 118.272 C2 O1 C4 106.945
C2 C3 C5 106.561 C3 C5 C4 106.809
C4 C6 O7 123.795 C5 C4 C6 132.043
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 116.510 C2 C3 H9 126.620
C3 C2 H8 133.490 C3 C5 H10 127.492
C4 C5 H10 125.699 C4 C6 H11 113.451
C5 C3 H9 126.818 O7 C6 H11 122.754

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