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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

BLYP/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 1.2185   1.2095 -0.1477 0.0000
C2 -0.3022 0.7056 -0.9563   -0.9859 -0.1841 0.7056
C3 0.3022 -0.7056 -0.9563   -0.9126 0.4159 -0.7056
O4 0.0000 1.1662 0.3790   0.3762 -0.0459 1.1662
O5 0.0000 -1.1662 0.3790   0.3762 -0.0459 -1.1662
H6 0.9062 0.0495 1.8545   1.9507 0.6747 0.0495
H7 -0.9062 -0.0495 1.8545   1.7310 -1.1243 -0.0495
H8 -1.3953 0.6740 -1.1359   -1.2967 -1.2473 0.6740
H9 1.3953 -0.6740 -1.1359   -0.9584 1.5227 -0.6740
H10 -0.1660 -1.4011 -1.6687   -1.6765 0.0376 -1.4011
H11 0.1660 1.4011 -1.6687   -1.6362 0.3670 1.4011
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 2.3062 2.3062 1.4369 1.4369 1.1082 1.1082 2.8186 2.8186 3.2135 3.2135
C2 2.3062 1.5352 1.4445 2.3190 3.1291 2.9724 1.1082 2.1948 2.2281 1.1002
C3 2.3062 1.5352 2.3190 1.4445 2.9724 3.1291 2.1948 1.1082 1.1002 2.2281
O4 1.4369 1.4445 2.3190 2.3323 2.0604 2.1156 2.1176 2.7619 3.2881 2.0678
O5 1.4369 2.3190 1.4445 2.3323 2.1156 2.0604 2.7619 2.1176 2.0678 3.2881
H6 1.1082 3.1291 2.9724 2.0604 2.1156 1.8151 3.8249 3.1153 3.9581 3.8455
H7 1.1082 2.9724 3.1291 2.1156 2.0604 1.8151 3.1153 3.8249 3.8455 3.9581
H8 2.8186 1.1082 2.1948 2.1176 2.7619 3.8249 3.1153 3.0991 2.4700 1.8028
H9 2.8186 2.1948 1.1082 2.7619 2.1176 3.1153 3.8249 3.0991 1.8028 2.4700
H10 3.2135 2.2281 1.1002 3.2881 2.0678 3.9581 3.8455 2.4700 1.8028 2.8218
H11 3.2135 1.1002 2.2281 2.0678 3.2881 3.8455 3.9581 1.8028 2.4700 2.8218
Maximum atom distance is 3.9581Å 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 106.336 C1 O5 C3 106.336
C2 C3 O5 102.164 C3 C2 O4 102.164
O4 C1 O5 108.504
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 111.232 C2 C3 H10 114.428
C3 C2 H8 111.232 C3 C2 H11 114.428
O4 C1 H6 107.402 O4 C1 H7 111.809
O4 C2 H8 111.430 O4 C2 H11 107.935
O5 C1 H6 111.809 O5 C1 H7 107.402
O5 C3 H9 111.430 O5 C3 H10 107.935
H6 C1 H7 109.952 H8 C2 H11 109.439
H9 C3 H10 109.439

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