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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 C2
1910171554
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 INChIKey=WNXJIVFYUVYPPR-UHFFFAOYSA-N
BLYP/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2185 |
|
1.2095 |
-0.1477 |
0.0000 |
| C2 |
-0.3022 |
0.7056 |
-0.9563 |
|
-0.9859 |
-0.1841 |
0.7056 |
| C3 |
0.3022 |
-0.7056 |
-0.9563 |
|
-0.9126 |
0.4159 |
-0.7056 |
| O4 |
0.0000 |
1.1662 |
0.3790 |
|
0.3762 |
-0.0459 |
1.1662 |
| O5 |
0.0000 |
-1.1662 |
0.3790 |
|
0.3762 |
-0.0459 |
-1.1662 |
| H6 |
0.9062 |
0.0495 |
1.8545 |
|
1.9507 |
0.6747 |
0.0495 |
| H7 |
-0.9062 |
-0.0495 |
1.8545 |
|
1.7310 |
-1.1243 |
-0.0495 |
| H8 |
-1.3953 |
0.6740 |
-1.1359 |
|
-1.2967 |
-1.2473 |
0.6740 |
| H9 |
1.3953 |
-0.6740 |
-1.1359 |
|
-0.9584 |
1.5227 |
-0.6740 |
| H10 |
-0.1660 |
-1.4011 |
-1.6687 |
|
-1.6765 |
0.0376 |
-1.4011 |
| H11 |
0.1660 |
1.4011 |
-1.6687 |
|
-1.6362 |
0.3670 |
1.4011 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.3062 |
2.3062 |
1.4369 |
1.4369 |
1.1082 |
1.1082 |
2.8186 |
2.8186 |
3.2135 |
3.2135 |
| C2 |
2.3062 |
|
1.5352 |
1.4445 |
2.3190 |
3.1291 |
2.9724 |
1.1082 |
2.1948 |
2.2281 |
1.1002 |
| C3 |
2.3062 |
1.5352 |
| 2.3190 |
1.4445 |
2.9724 |
3.1291 |
2.1948 |
1.1082 |
1.1002 |
2.2281 |
| O4 |
1.4369 |
1.4445 |
2.3190 |
| 2.3323 |
2.0604 |
2.1156 |
2.1176 |
2.7619 |
3.2881 |
2.0678 |
| O5 |
1.4369 |
2.3190 |
1.4445 |
2.3323 |
| 2.1156 |
2.0604 |
2.7619 |
2.1176 |
2.0678 |
3.2881 |
| H6 |
1.1082 |
3.1291 |
2.9724 |
2.0604 |
2.1156 |
| 1.8151 |
3.8249 |
3.1153 |
3.9581 |
3.8455 |
| H7 |
1.1082 |
2.9724 |
3.1291 |
2.1156 |
2.0604 |
1.8151 |
| 3.1153 |
3.8249 |
3.8455 |
3.9581 |
| H8 |
2.8186 |
1.1082 |
2.1948 |
2.1176 |
2.7619 |
3.8249 |
3.1153 |
| 3.0991 |
2.4700 |
1.8028 |
| H9 |
2.8186 |
2.1948 |
1.1082 |
2.7619 |
2.1176 |
3.1153 |
3.8249 |
3.0991 |
| 1.8028 |
2.4700 |
| H10 |
3.2135 |
2.2281 |
1.1002 |
3.2881 |
2.0678 |
3.9581 |
3.8455 |
2.4700 |
1.8028 |
| 2.8218 |
| H11 |
3.2135 |
1.1002 |
2.2281 |
2.0678 |
3.2881 |
3.8455 |
3.9581 |
1.8028 |
2.4700 |
2.8218 |
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Maximum atom distance is 3.9581Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
106.336 |
|
C1 |
O5 |
C3 |
106.336 |
|
C2 |
C3 |
O5 |
102.164 |
|
C3 |
C2 |
O4 |
102.164 |
|
O4 |
C1 |
O5 |
108.504 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
111.232 |
|
C2 |
C3 |
H10 |
114.428 |
|
C3 |
C2 |
H8 |
111.232 |
|
C3 |
C2 |
H11 |
114.428 |
|
O4 |
C1 |
H6 |
107.402 |
|
O4 |
C1 |
H7 |
111.809 |
|
O4 |
C2 |
H8 |
111.430 |
|
O4 |
C2 |
H11 |
107.935 |
|
O5 |
C1 |
H6 |
111.809 |
|
O5 |
C1 |
H7 |
107.402 |
|
O5 |
C3 |
H9 |
111.430 |
|
O5 |
C3 |
H10 |
107.935 |
|
H6 |
C1 |
H7 |
109.952 |
|
H8 |
C2 |
H11 |
109.439 |
|
H9 |
C3 |
H10 |
109.439 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.