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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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 |
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Maximum atom distance is 3.9976Å
between atoms H7 and H11.
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 |
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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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.