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Geometry for C3H6O2 (1,3-Dioxolane) 1A C2

1910171554
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 INChIKey=WNXJIVFYUVYPPR-UHFFFAOYSA-N

CID/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1997   1.1912 -0.1418 0.0000
C2 -0.2966 0.6966 -0.9400   -0.9684 -0.1834 0.6966
C3 0.2966 -0.6966 -0.9400   -0.8983 0.4056 -0.6966
O4 0.0000 1.1370 0.3712   0.3686 -0.0439 1.1370
O5 0.0000 -1.1370 0.3712   0.3686 -0.0439 -1.1370
H6 0.8931 0.0365 1.8236   1.9164 0.6712 0.0365
H7 -0.8931 -0.0365 1.8236   1.7052 -1.1025 -0.0365
H8 -1.3752 0.6680 -1.1079   -1.2627 -1.2345 0.6680
H9 1.3752 -0.6680 -1.1079   -0.9375 1.4965 -0.6680
H10 -0.1632 -1.3832 -1.6445   -1.6523 0.0324 -1.3832
H11 0.1632 1.3832 -1.6445   -1.6137 0.3565 1.3832
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 2.2696 2.2696 1.4068 1.4068 1.0901 1.0901 2.7680 2.7680 3.1669 3.1669
C2 2.2696 1.5142 1.4146 2.2736 3.0804 2.9208 1.0920 2.1645 2.1999 1.0859
C3 2.2696 1.5142 2.2736 1.4146 2.9208 3.0804 2.1645 1.0920 1.0859 2.1999
O4 1.4068 1.4146 2.2736 2.2740 2.0293 2.0699 2.0733 2.7086 3.2313 2.0373
O5 1.4068 2.2736 1.4146 2.2740 2.0699 2.0293 2.7086 2.0733 2.0373 3.2313
H6 1.0901 3.0804 2.9208 2.0293 2.0699 1.7877 3.7600 3.0533 3.8935 3.7914
H7 1.0901 2.9208 3.0804 2.0699 2.0293 1.7877 3.0533 3.7600 3.7914 3.8935
H8 2.7680 1.0920 2.1645 2.0733 2.7086 3.7600 3.0533 3.0577 2.4422 1.7794
H9 2.7680 2.1645 1.0920 2.7086 2.0733 3.0533 3.7600 3.0577 1.7794 2.4422
H10 3.1669 2.1999 1.0859 3.2313 2.0373 3.8935 3.7914 2.4422 1.7794 2.7855
H11 3.1669 1.0859 2.1999 2.0373 3.2313 3.7914 3.8935 1.7794 2.4422 2.7855
Maximum atom distance is 3.8935Å between atoms H6 and H10.
picture of 1,3-Dioxolane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 107.111 C1 O5 C3 107.111
C2 C3 O5 101.789 C3 C2 O4 101.789
O4 C1 O5 107.844
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 111.273 C2 C3 H10 114.573
C3 C2 H8 111.273 C3 C2 H11 114.573
O4 C1 H6 108.059 O4 C1 H7 111.356
O4 C2 H8 110.962 O4 C2 H11 108.409
O5 C1 H6 111.356 O5 C1 H7 108.059
O5 C3 H9 110.962 O5 C3 H10 108.409
H6 C1 H7 110.164 H8 C2 H11 109.575
H9 C3 H10 109.575

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