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Geometry for C4H8O2 (1,3-Dioxolane, 2-methyl-) 1A C1

1910171554
InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3 INChIKey=HTWIZMNMTWYQRN-UHFFFAOYSA-N

B3LYP/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1136 0.0104 -0.1639   2.1127 0.0129 0.1748
H2 -2.6563 -0.9071 0.1194   2.6557 -0.9132 -0.0783
H3 -2.6456 0.8840 0.2481   2.6480 0.8733 -0.2600
H4 -2.0774 0.0912 -1.2626   2.0707 0.1261 1.2704
C5 -0.6891 -0.0345 0.3894   0.6911 -0.0467 -0.3846
H6 -0.6827 -0.1259 1.4999   0.6905 -0.1709 -1.4919
O7 0.0319 1.1522 0.0196   -0.0303 1.1512 -0.0538
O8 0.0350 -1.1271 -0.1738   -0.0374 -1.1214 0.2069
C9 1.4123 -0.7764 0.0244   -1.4132 -0.7752 -0.0090
H10 2.0161 -1.2989 -0.7325   -2.0216 -1.2744 0.7598
H11 1.7480 -1.0810 1.0358   -1.7438 -1.1091 -1.0127
C12 1.4161 0.7785 -0.1268   -1.4158 0.7835 0.0962
H13 1.7599 1.1057 -1.1234   -1.7644 1.1403 1.0808
H14 2.0332 1.2692 0.6486   -2.0281 1.2518 -0.6966
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 O7 O8 C9 H10 H11 C12 H13 H14
C1 1.1030 1.1027 1.1022 1.5289 2.1987 2.4373 2.4312 3.6176 4.3694 4.1883 3.6125 4.1381 4.4092
H2 1.1030 1.7957 1.8004 2.1690 2.5320 3.3878 2.7162 4.0718 4.7655 4.5020 4.4144 5.0098 5.1969
H3 1.1027 1.7957 1.7982 2.1660 2.5376 2.7006 3.3776 4.3902 5.2400 4.8769 4.0803 4.6193 4.7117
H4 1.1022 1.8004 1.7982 2.1615 3.1021 2.6868 2.6705 3.8193 4.3554 4.6140 3.7372 3.9715 4.6837
C5 1.5289 2.1690 2.1660 2.1615 1.1142 1.4369 1.4267 2.2582 3.1898 2.7298 2.3150 3.0961 3.0294
H6 2.1987 2.5320 2.5376 3.1021 1.1142 2.0822 2.0783 2.6438 3.6936 2.6525 2.8052 3.7900 3.1698
O7 2.4373 3.3878 2.7006 2.6868 1.4369 2.0822 2.2875 2.3717 3.2419 2.9941 1.4412 2.0723 2.1011
O8 2.4312 2.7162 3.3776 2.6705 1.4267 2.0783 2.2875 1.4350 2.0654 2.0975 2.3539 2.9769 3.2267
C9 3.6176 4.0718 4.3902 3.8193 2.2582 2.6438 2.3717 1.4350 1.1001 1.1083 1.5623 2.2317 2.2270
H10 4.3694 4.7655 5.2400 4.3554 3.1898 3.6936 3.2419 2.0654 1.1001 1.8017 2.2455 2.4495 2.9159
H11 4.1883 4.5020 4.8769 4.6140 2.7298 2.6525 2.9941 2.0975 1.1083 1.8017 2.2180 3.0730 2.3988
C12 3.6125 4.4144 4.0803 3.7372 2.3150 2.8052 1.4412 2.3539 1.5623 2.2455 2.2180 1.1038 1.1058
H13 4.1381 5.0098 4.6193 3.9715 3.0961 3.7900 2.0723 2.9769 2.2317 2.4495 3.0730 1.1038 1.8004
H14 4.4092 5.1969 4.7117 4.6837 3.0294 3.1698 2.1011 3.2267 2.2270 2.9159 2.3988 1.1058 1.8004
Maximum atom distance is 5.2400Å between atoms H3 and H10.
picture of 1,3-Dioxolane, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 O7 110.493 C1 C5 O8 110.639
C5 O7 C12 107.092 C5 O8 C9 104.207
O7 C5 O8 106.033 O7 C12 C9 104.235
O8 C9 C12 103.427
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.616 H2 C1 H3 109.003
H2 C1 H4 109.459 H2 C1 C5 109.942
H3 C1 H4 109.288 H3 C1 C5 109.726
H4 C1 C5 109.406 H6 C5 O7 108.749
H6 C5 O8 109.134 O7 C12 H13 108.299
O7 C12 H14 110.469 O8 C9 H10 108.399
O8 C9 H11 110.462 C9 C12 H13 112.527
C9 C12 H14 112.033 H10 C9 H11 109.338
H10 C9 C12 113.875 H11 C9 C12 111.166
H13 C12 H14 109.135

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