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Geometry for C3H6O2 (1,3-Dioxolane) 1A' CS

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

wB97X-D/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1925 -0.0522 0.0766   1.0989 -0.4655 -0.0798
C2 -1.0031 -0.6775 -0.1346   -1.1779 -0.2853 0.1199
C3 -0.8740 0.7989 0.1956   -0.5368 1.0591 -0.1749
O4 0.3166 -1.1608 0.0587   -0.1103 -1.1964 -0.0871
O5 0.4372 1.0788 -0.2508   0.7861 0.8508 0.2759
H6 1.6228 0.0386 1.0839   1.5406 -0.5083 -1.0854
H7 1.9860 -0.1697 -0.6635   1.7957 -0.8710 0.6560
H8 -1.3088 -0.8237 -1.1751   -1.5227 -0.3390 1.1571
H9 -0.9617 0.9703 1.2758   -0.5514 1.2752 -1.2505
H10 -1.5751 1.4415 -0.3310   -0.9716 1.8945 0.3682
H11 -1.6856 -1.2174 0.5205   -2.0019 -0.5363 -0.5469
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 2.2927 2.2381 1.4130 1.3989 1.0991 1.0915 2.9015 2.6691 3.1713 3.1366
C2 2.2927 1.5184 1.4187 2.2743 2.9821 3.0778 1.0943 2.1693 2.2036 1.0893
C3 2.2381 1.5184 2.2971 1.4131 2.7570 3.1394 2.1681 1.0971 1.0871 2.1977
O4 1.4130 1.4187 2.2971 2.2641 2.0483 2.0714 2.0683 2.7671 3.2407 2.0555
O5 1.3989 2.2743 1.4131 2.2641 2.0663 2.0318 2.7427 2.0734 2.0463 3.2209
H6 1.0991 2.9821 2.7570 2.0483 2.0663 1.7969 3.8001 2.7540 3.7679 3.5833
H7 1.0915 3.0778 3.1394 2.0714 2.0318 1.7969 3.3979 3.7080 3.9228 3.9976
H8 2.9015 1.0943 2.1681 2.0683 2.7427 3.8001 3.3979 3.0570 2.4320 1.7810
H9 2.6691 2.1693 1.0971 2.7671 2.0734 2.7540 3.7080 3.0570 1.7833 2.4250
H10 3.1713 2.2036 1.0871 3.2407 2.0463 3.7679 3.9228 2.4320 1.7833 2.7942
H11 3.1366 1.0893 2.1977 2.0555 3.2209 3.5833 3.9976 1.7810 2.4250 2.7942
Maximum atom distance is 3.9976Å between atoms H7 and H11.
picture of 1,3-Dioxolane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 108.127 C1 O5 C3 105.481
C2 C3 O5 101.702 C3 C2 O4 102.856
O4 C1 O5 107.255
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 111.050 C2 C3 H10 114.490
C3 C2 H8 111.128 C3 C2 H11 113.863
O4 C1 H6 108.605 O4 C1 H7 110.953
O4 C2 H8 110.114 O4 C2 H11 109.393
O5 C1 H6 111.048 O5 C1 H7 108.717
O5 C3 H9 110.748 O5 C3 H10 109.164
H6 C1 H7 110.230 H8 C2 H11 109.303
H9 C3 H10 109.454

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