return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H6O (Furan, 2,3-dihydro-) 1A C1

1910171554
InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2 INChIKey=JKTCBAGSMQIFNL-UHFFFAOYSA-N

B3LYPultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.0246 2.0892 0.0563   1.3770 -1.8755 0.0647
C2 0.5622 1.1117 0.0300   0.7248 -1.0131 0.0345
H3 2.2637 -0.2753 0.0128   -1.2925 -1.8787 0.0185
C4 1.2022 -0.0579 0.0055   -0.6081 -1.0386 0.0088
O5 0.4054 -1.1687 -0.0457   -1.2235 0.1819 -0.0476
H6 -1.3671 1.2213 -0.9772   1.7166 0.6423 -0.9779
H7 -1.4868 1.3147 0.7798   1.8531 0.7117 0.7790
C8 -0.9271 0.8492 -0.0412   1.1821 0.4282 -0.0416
H9 -1.5319 -1.1705 -0.7616   -0.3270 1.8970 -0.7690
H10 -1.3695 -1.0485 1.0051   -0.2959 1.7032 0.9985
C11 -0.9666 -0.6999 0.0474   -0.1726 1.1810 0.0428
Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H1 1.0817 2.6699 2.1550 3.3178 2.7462 2.7259 2.3144 4.2226 4.0592 3.4269
C2 1.0817 2.1952 1.3334 2.2870 2.1792 2.1913 1.5140 3.1970 3.0576 2.3705
H3 2.6699 2.1952 1.0836 2.0628 4.0500 4.1452 3.3836 3.9759 3.8449 3.2582
C4 2.1550 1.3334 1.0836 1.3681 3.0337 3.1167 2.3149 3.0499 2.9316 2.2622
O5 3.3178 2.2870 2.0628 1.3681 3.1180 3.2294 2.4182 2.0653 2.0661 1.4528
H6 2.7462 2.1792 4.0500 3.0337 3.1180 1.7635 1.0992 2.4072 3.0136 2.2139
H7 2.7259 2.1913 4.1452 3.1167 3.2294 1.7635 1.0972 2.9247 2.3768 2.2058
C8 2.3144 1.5140 3.3836 2.3149 2.4182 1.0992 1.0972 2.2280 2.2117 1.5521
H9 4.2226 3.1970 3.9759 3.0499 2.0653 2.4072 2.9247 2.2280 1.7783 1.0934
H10 4.0592 3.0576 3.8449 2.9316 2.0661 3.0136 2.3768 2.2117 1.7783 1.0960
C11 3.4269 2.3705 3.2582 2.2622 1.4528 2.2139 2.2058 1.5521 1.0934 1.0960
Maximum atom distance is 4.2226Å between atoms H1 and H9.
picture of Furan, 2,3-dihydro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 O5 115.682 C2 C8 C11 101.265
C4 C2 C8 108.614 C4 O5 C11 106.592
O5 C11 C8 107.124
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 126.016 H1 C2 C8 125.329
C2 C4 H3 130.242 C2 C8 H6 112.032
C2 C8 H7 113.143 H3 C4 O5 114.074
O5 C11 H9 107.573 O5 C11 H10 107.491
H6 C8 H7 106.818 H6 C8 C11 112.108
H7 C8 C11 111.578 C8 C11 H9 113.608
C8 C11 H10 112.132 H9 C11 H10 108.632

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