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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)
1910171554
mPW1PW91/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.5008 |
1.4343 |
-0.5147 |
|
1.7328 |
-1.1417 |
0.5184 |
| H2 |
-1.0018 |
1.1539 |
1.1726 |
|
1.3667 |
-0.6934 |
-1.1667 |
| C3 |
-0.8463 |
0.8455 |
0.1291 |
|
1.0181 |
-0.6288 |
-0.1263 |
| H4 |
-1.5391 |
-0.9425 |
-0.9547 |
|
-0.5777 |
-1.7284 |
0.9206 |
| H5 |
-1.5584 |
-1.1162 |
0.8157 |
|
-0.7204 |
-1.7591 |
-0.8524 |
| C6 |
-1.0193 |
-0.6747 |
-0.0299 |
|
-0.4243 |
-1.1468 |
0.0066 |
| O7 |
0.4905 |
1.0656 |
-0.2640 |
|
0.9220 |
0.7166 |
0.2868 |
| O8 |
0.3066 |
-1.1691 |
-0.0959 |
|
-1.2093 |
0.0301 |
0.0814 |
| H9 |
2.0777 |
-0.1982 |
-0.4203 |
|
-0.6729 |
1.9707 |
0.4429 |
| H10 |
1.3927 |
-0.0244 |
1.2369 |
|
-0.3266 |
1.3696 |
-1.2198 |
| C11 |
1.1578 |
-0.0839 |
0.1582 |
|
-0.3442 |
1.1104 |
-0.1450 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
C3 |
H4 |
H5 |
C6 |
O7 |
O8 |
H9 |
H10 |
C11 |
| H1 |
| 1.7817 |
1.0906 |
2.4175 |
2.8772 |
2.2170 |
2.0407 |
3.1968 |
3.9344 |
3.6836 |
3.1346 |
| H2 |
1.7817 |
|
1.0992 |
3.0347 |
2.3644 |
2.1887 |
2.0733 |
2.9525 |
3.7214 |
2.6695 |
2.6879 |
| C3 |
1.0906 |
1.0992 |
| 2.2027 |
2.1970 |
1.5383 |
1.4107 |
2.3321 |
3.1529 |
2.6453 |
2.2093 |
| H4 |
2.4175 |
3.0347 |
2.2027 |
| 1.7790 |
1.0942 |
2.9375 |
2.0483 |
3.7311 |
3.7738 |
3.0412 |
| H5 |
2.8772 |
2.3644 |
2.1970 |
1.7790 |
|
1.0957 |
3.1818 |
2.0766 |
3.9486 |
3.1747 |
2.9792 |
| C6 |
2.2170 |
2.1887 |
1.5383 |
1.0942 |
1.0957 |
| 2.3159 |
1.4166 |
3.1577 |
2.8010 |
2.2637 |
| O7 |
2.0407 |
2.0733 |
1.4107 |
2.9375 |
3.1818 |
2.3159 |
| 2.2485 |
2.0349 |
2.0628 |
1.3946 |
| O8 |
3.1968 |
2.9525 |
2.3321 |
2.0483 |
2.0766 |
1.4166 |
2.2485 |
| 2.0456 |
2.0656 |
1.4024 |
| H9 |
3.9344 |
3.7214 |
3.1529 |
3.7311 |
3.9486 |
3.1577 |
2.0349 |
2.0456 |
| 1.8016 |
1.0926 |
| H10 |
3.6836 |
2.6695 |
2.6453 |
3.7738 |
3.1747 |
2.8010 |
2.0628 |
2.0656 |
1.8016 |
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1.1057 |
| C11 |
3.1346 |
2.6879 |
2.2093 |
3.0412 |
2.9792 |
2.2637 |
1.3946 |
1.4024 |
1.0926 |
1.1057 |
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Maximum atom distance is 3.9486Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
35.943 |
|
C1 |
O5 |
C3 |
19.523 |
|
C2 |
C3 |
O5 |
84.720 |
|
C3 |
C2 |
O4 |
33.461 |
|
O4 |
C1 |
O5 |
38.029 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
112.920 |
|
C2 |
C3 |
H10 |
79.303 |
|
C3 |
C2 |
H8 |
46.267 |
|
C3 |
C2 |
H11 |
53.050 |
|
O4 |
C1 |
H6 |
26.866 |
|
O4 |
C1 |
H7 |
81.962 |
|
O4 |
C2 |
H8 |
39.982 |
|
O4 |
C2 |
H11 |
63.869 |
|
O5 |
C1 |
H6 |
19.938 |
|
O5 |
C1 |
H7 |
78.614 |
|
O5 |
C3 |
H9 |
93.408 |
|
O5 |
C3 |
H10 |
81.362 |
|
H6 |
C1 |
H7 |
65.751 |
|
H8 |
C2 |
H11 |
28.297 |
|
H9 |
C3 |
H10 |
34.828 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.