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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
B3PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1879 |
-0.0669 |
0.0778 |
|
-0.3034 |
1.1512 |
-0.0662 |
| C2 |
-0.8642 |
0.8119 |
0.1976 |
|
0.9716 |
-0.6807 |
-0.1942 |
| C3 |
-1.0113 |
-0.6687 |
-0.1361 |
|
-0.4533 |
-1.1268 |
0.1150 |
| O4 |
0.4538 |
1.0832 |
-0.2507 |
|
0.9664 |
0.6587 |
0.2722 |
| O5 |
0.3031 |
-1.1736 |
0.0580 |
|
-1.2097 |
0.0618 |
-0.0729 |
| H6 |
1.9815 |
-0.1900 |
-0.6689 |
|
-0.5933 |
1.8937 |
0.6869 |
| H7 |
1.6288 |
0.0133 |
1.0863 |
|
-0.3004 |
1.6128 |
-1.0687 |
| H8 |
-0.9583 |
0.9897 |
1.2809 |
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1.1788 |
-0.7225 |
-1.2755 |
| H9 |
-1.3276 |
-0.8144 |
-1.1789 |
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-0.5460 |
-1.4799 |
1.1521 |
| H10 |
-1.7016 |
-1.2021 |
0.5256 |
|
-0.8284 |
-1.9012 |
-0.5622 |
| H11 |
-1.5526 |
1.4689 |
-0.3392 |
|
1.7466 |
-1.2302 |
0.3453 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.2356 |
2.2901 |
1.4034 |
1.4171 |
1.0965 |
1.1037 |
2.6777 |
2.9096 |
3.1367 |
3.1691 |
| C2 |
2.2356 |
|
1.5248 |
1.4183 |
2.3074 |
3.1389 |
2.7645 |
1.1018 |
2.1805 |
2.2057 |
1.0926 |
| C3 |
2.2901 |
1.5248 |
| 2.2866 |
1.4213 |
3.0773 |
2.9882 |
2.1819 |
1.0994 |
1.0950 |
2.2144 |
| O4 |
1.4034 |
1.4183 |
2.2866 |
| 2.2827 |
2.0322 |
2.0768 |
2.0853 |
2.7632 |
3.2358 |
2.0450 |
| O5 |
1.4171 |
2.3074 |
1.4213 |
2.2827 |
| 2.0767 |
2.0552 |
2.7868 |
2.0780 |
2.0587 |
3.2533 |
| H6 |
1.0965 |
3.1389 |
3.0773 |
2.0322 |
2.0767 |
| 1.8018 |
3.7196 |
3.4058 |
4.0020 |
3.9180 |
| H7 |
1.1037 |
2.7645 |
2.9882 |
2.0768 |
2.0552 |
1.8018 |
| 2.7721 |
3.8153 |
3.5893 |
3.7779 |
| H8 |
2.6777 |
1.1018 |
2.1819 |
2.0853 |
2.7868 |
3.7196 |
2.7721 |
| 3.0727 |
2.4345 |
1.7909 |
| H9 |
2.9096 |
2.1805 |
1.0994 |
2.7632 |
2.0780 |
3.4058 |
3.8153 |
3.0727 |
| 1.7877 |
2.4432 |
| H10 |
3.1367 |
2.2057 |
1.0950 |
3.2358 |
2.0587 |
4.0020 |
3.5893 |
2.4345 |
1.7877 |
| 2.8115 |
| H11 |
3.1691 |
1.0926 |
2.2144 |
2.0450 |
3.2533 |
3.9180 |
3.7779 |
1.7909 |
2.4432 |
2.8115 |
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Maximum atom distance is 4.0020Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
104.800 |
|
C1 |
O5 |
C3 |
107.571 |
|
C2 |
C3 |
O5 |
103.052 |
|
C3 |
C2 |
O4 |
101.897 |
|
O4 |
C1 |
O5 |
108.063 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
111.346 |
|
C2 |
C3 |
H10 |
113.677 |
|
C3 |
C2 |
H8 |
111.323 |
|
C3 |
C2 |
H11 |
114.557 |
|
O4 |
C1 |
H6 |
108.137 |
|
O4 |
C1 |
H7 |
111.306 |
|
O4 |
C2 |
H8 |
111.056 |
|
O4 |
C2 |
H11 |
108.373 |
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O5 |
C1 |
H6 |
110.773 |
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O5 |
C1 |
H7 |
108.596 |
|
O5 |
C3 |
H9 |
110.395 |
|
O5 |
C3 |
H10 |
109.110 |
|
H6 |
C1 |
H7 |
109.958 |
|
H8 |
C2 |
H11 |
109.402 |
|
H9 |
C3 |
H10 |
109.105 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.