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Geometry for C3H6O2 (1,3-Dioxolane)

1910171554

BLYP/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1813 -0.0896 0.1637   0.0863 1.1814 0.1650
C2 -1.0474 -0.6727 -0.0392   0.6739 -1.0470 -0.0290
C3 -0.8582 0.8598 0.1427   -0.8613 -0.8587 0.1296
O4 0.3059 -1.1986 -0.0904   1.1997 0.3066 -0.0722
O5 0.5050 1.0825 -0.2786   -1.0785 0.5044 -0.2950
H6 1.4103 -0.0237 1.2497   0.0038 1.4102 1.2500
H7 2.1009 -0.2106 -0.4230   0.2157 2.1011 -0.4197
H8 -1.5495 -0.9262 -0.9844   0.9420 -1.5489 -0.9703
H9 -0.9890 1.1573 1.1996   -1.1748 -0.9898 1.1819
H10 -1.5113 1.4706 -0.4913   -1.4620 -1.5122 -0.5136
H11 -1.6030 -1.1238 0.7986   1.1125 -1.6024 0.8155
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 2.3127 2.2498 1.4356 1.4237 1.1119 1.0975 3.0783 2.7090 3.1802 3.0373
C2 2.3127 1.5548 1.4528 2.3555 2.8501 3.2051 1.0999 2.2107 2.2390 1.1018
C3 2.2498 1.5548 2.3762 1.4441 2.6743 3.1972 2.2222 1.1058 1.0962 2.2180
O4 1.4356 1.4528 2.3762 2.2976 2.0967 2.0758 2.0775 2.9818 3.2539 2.1071
O5 1.4237 2.3555 1.4441 2.2976 2.0926 2.0591 2.9588 2.1031 2.0643 3.2360
H6 1.1119 2.8501 2.6743 2.0967 2.0926 1.8193 3.8166 2.6747 3.7148 3.2394
H7 1.0975 3.2051 3.1972 2.0758 2.0591 1.8193 3.7620 3.7486 3.9849 4.0057
H8 3.0783 1.0999 2.2222 2.0775 2.9588 3.8166 3.7620 3.0701 2.4473 1.7947
H9 2.7090 2.2107 1.1058 2.9818 2.1031 2.6747 3.7486 3.0701 1.7973 2.3960
H10 3.1802 2.2390 1.0962 3.2539 2.0643 3.7148 3.9849 2.4473 1.7973 2.8987
H11 3.0373 1.1018 2.2180 2.1071 3.2360 3.2394 4.0057 1.7947 2.3960 2.8987
Maximum atom distance is 4.0057Å 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 106.388 C1 O5 C3 103.345
C2 C3 O5 103.462 C3 C2 O4 104.334
O4 C1 O5 106.940
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 111.259 C2 C3 H10 114.143
C3 C2 H8 112.536 C3 C2 H11 112.080
O4 C1 H6 110.132 O4 C1 H7 109.340
O4 C2 H8 108.148 O4 C2 H11 110.385
O5 C1 H6 110.637 O5 C1 H7 108.831
O5 C3 H9 110.429 O5 C3 H10 107.926
H6 C1 H7 110.865 H8 C2 H11 109.202
H9 C3 H10 109.415

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