return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

HF/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.0892 0.0107 -0.1821   2.0902 -0.0031 -0.1702
H2 -2.6277 -0.9016 0.0759   2.6261 0.9014 0.1189
H3 -2.6243 0.8676 0.2273   2.6240 -0.8717 0.2158
H4 -2.0361 0.1048 -1.2663   2.0435 -0.0639 -1.2571
C5 -0.6820 -0.0388 0.3929   0.6797 0.0273 0.3979
H6 -0.7026 -0.1399 1.4845   0.6939 0.0948 1.4921
O7 0.0364 1.1267 0.0598   -0.0354 -1.1281 0.0249
O8 0.0423 -1.1053 -0.1537   -0.0426 1.1094 -0.1199
C9 1.3986 -0.7644 0.0175   -1.3996 0.7622 0.0329
H10 1.9902 -1.2823 -0.7313   -1.9874 1.3022 -0.7031
H11 1.7413 -1.0586 1.0126   -1.7483 1.0253 1.0346
C12 1.3911 0.7735 -0.1465   -1.3894 -0.7700 -0.1783
H13 1.6844 1.0829 -1.1487   -1.6765 -1.0486 -1.1912
H14 2.0286 1.2744 0.5821   -2.0305 -1.2936 0.5308
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 O7 O8 C9 H10 H11 C12 H13 H14
C1 1.0904 1.0901 1.0896 1.5209 2.1732 2.4128 2.4061 3.5785 4.3145 4.1525 3.5631 4.0402 4.3746
H2 1.0904 1.7757 1.7789 2.1519 2.5040 3.3484 2.6875 4.0291 4.7033 4.4710 4.3596 4.9022 5.1645
H3 1.0901 1.7757 1.7773 2.1498 2.5077 2.6785 3.3389 4.3465 5.1803 4.8359 4.0339 4.5283 4.6842
H4 1.0896 1.7789 1.7773 2.1464 3.0667 2.6642 2.6498 3.7684 4.2920 4.5624 3.6670 3.8487 4.6159
C5 1.5209 2.1519 2.1498 2.1464 1.0965 1.4090 1.4002 2.2353 3.1545 2.7012 2.2910 3.0388 3.0179
H6 2.1732 2.5040 2.5077 3.0667 1.0965 2.0445 2.0422 2.6377 3.6696 2.6532 2.8068 3.7585 3.2053
O7 2.4128 3.3484 2.6785 2.6642 1.4090 2.0445 2.2422 2.3311 3.2010 2.9309 1.4152 2.0441 2.0649
O8 2.4061 2.6875 3.3389 2.6498 1.4002 2.0422 2.2422 1.4090 2.0395 2.0614 2.3128 2.9111 3.1859
C9 3.5785 4.0291 4.3465 3.7684 2.2353 2.6377 2.3311 1.4090 1.0858 1.0928 1.5467 2.2032 2.2073
H10 4.3145 4.7033 5.1803 4.2920 3.1545 3.6696 3.2010 2.0395 1.0858 1.7758 2.2197 2.4210 2.8745
H11 4.1525 4.4710 4.8359 4.5624 2.7012 2.6532 2.9309 2.0614 1.0928 1.7758 2.1961 3.0431 2.3897
C12 3.5631 4.3596 4.0339 3.6670 2.2910 2.8068 1.4152 2.3128 1.5467 2.2197 2.1961 1.0891 1.0900
H13 4.0402 4.9022 4.5283 3.8487 3.0388 3.7585 2.0441 2.9111 2.2032 2.4210 3.0431 1.0891 1.7751
H14 4.3746 5.1645 4.6842 4.6159 3.0179 3.2053 2.0649 3.1859 2.2073 2.8745 2.3897 1.0900 1.7751
Maximum atom distance is 5.1803Å 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 110.818 C1 C5 O8 110.840
C5 O7 C12 108.425 C5 O8 C9 105.441
O7 C5 O8 105.904 O7 C12 C9 103.732
O8 C9 C12 102.882
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.223 H2 C1 H3 109.048
H2 C1 H4 109.379 H2 C1 C5 109.889
H3 C1 H4 109.257 H3 C1 C5 109.743
H4 C1 C5 109.508 H6 C5 O7 108.735
H6 C5 O8 109.155 O7 C12 H13 108.729
O7 C12 H14 110.347 O8 C9 H10 108.984
O8 C9 H11 110.328 C9 C12 H13 112.257
C9 C12 H14 112.529 H10 C9 H11 109.199
H10 C9 C12 113.809 H11 C9 C12 111.458
H13 C12 H14 109.091

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