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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 C3H6O3 (1,3,5-Trioxane)
1A1 C1
1910171554
InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 INChIKey=BGJSXRVXTHVRSN-UHFFFAOYSA-N
M06-2X/3-21G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3600 |
0.1866 |
|
1.3600 |
-0.0000 |
0.1866 |
| C2 |
-1.1778 |
-0.6800 |
0.1866 |
|
-0.6800 |
-1.1778 |
0.1866 |
| C3 |
1.1778 |
-0.6800 |
0.1866 |
|
-0.6800 |
1.1778 |
0.1866 |
| O4 |
-1.1931 |
0.6889 |
-0.2701 |
|
0.6889 |
-1.1931 |
-0.2701 |
| O5 |
1.1931 |
0.6889 |
-0.2701 |
|
0.6889 |
1.1931 |
-0.2701 |
| O6 |
0.0000 |
-1.3777 |
-0.2701 |
|
-1.3777 |
0.0000 |
-0.2701 |
| H7 |
0.0000 |
2.3547 |
-0.2472 |
|
2.3547 |
0.0000 |
-0.2472 |
| H8 |
0.0000 |
1.3959 |
1.2881 |
|
1.3959 |
-0.0000 |
1.2881 |
| H9 |
-2.0392 |
-1.1773 |
-0.2472 |
|
-1.1773 |
-2.0392 |
-0.2472 |
| H10 |
-1.2089 |
-0.6980 |
1.2881 |
|
-0.6980 |
-1.2089 |
1.2881 |
| H11 |
2.0392 |
-1.1773 |
-0.2472 |
|
-1.1773 |
2.0392 |
-0.2472 |
| H12 |
1.2089 |
-0.6980 |
1.2881 |
|
-0.6980 |
1.2089 |
1.2881 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3557 |
2.3557 |
1.4432 |
1.4432 |
2.7756 |
1.0851 |
1.1020 |
3.2840 |
2.6287 |
3.2840 |
2.6287 |
| C2 |
2.3557 |
| 2.3557 |
1.4432 |
2.7756 |
1.4432 |
3.2840 |
2.6287 |
1.0851 |
1.1020 |
3.2840 |
2.6287 |
| C3 |
2.3557 |
2.3557 |
| 2.7756 |
1.4432 |
1.4432 |
3.2840 |
2.6287 |
3.2840 |
2.6287 |
1.0851 |
1.1020 |
| O4 |
1.4432 |
1.4432 |
2.7756 |
| 2.3863 |
2.3863 |
2.0492 |
2.0860 |
2.0492 |
2.0860 |
3.7325 |
3.1813 |
| O5 |
1.4432 |
2.7756 |
1.4432 |
2.3863 |
| 2.3863 |
2.0492 |
2.0860 |
3.7325 |
3.1813 |
2.0492 |
2.0860 |
| O6 |
2.7756 |
1.4432 |
1.4432 |
2.3863 |
2.3863 |
| 3.7325 |
3.1813 |
2.0492 |
2.0860 |
2.0492 |
2.0860 |
| H7 |
1.0851 |
3.2840 |
3.2840 |
2.0492 |
2.0492 |
3.7325 |
| 1.8101 |
4.0784 |
3.6245 |
4.0784 |
3.6245 |
| H8 |
1.1020 |
2.6287 |
2.6287 |
2.0860 |
2.0860 |
3.1813 |
1.8101 |
| 3.6245 |
2.4178 |
3.6245 |
2.4178 |
| H9 |
3.2840 |
1.0851 |
3.2840 |
2.0492 |
3.7325 |
2.0492 |
4.0784 |
3.6245 |
| 1.8101 |
4.0784 |
3.6245 |
| H10 |
2.6287 |
1.1020 |
2.6287 |
2.0860 |
3.1813 |
2.0860 |
3.6245 |
2.4178 |
1.8101 |
| 3.6245 |
2.4178 |
| H11 |
3.2840 |
3.2840 |
1.0851 |
3.7325 |
2.0492 |
2.0492 |
4.0784 |
3.6245 |
4.0784 |
3.6245 |
| 1.8101 |
| H12 |
2.6287 |
2.6287 |
1.1020 |
3.1813 |
2.0860 |
2.0860 |
3.6245 |
2.4178 |
3.6245 |
2.4178 |
1.8101 |
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Maximum atom distance is 4.0784Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.403 |
|
C1 |
O5 |
C3 |
109.403 |
|
C2 |
O6 |
C3 |
109.403 |
|
O4 |
C1 |
O5 |
111.535 |
|
O4 |
C2 |
O6 |
111.535 |
|
O5 |
C3 |
O6 |
111.535 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.444 |
|
O4 |
C1 |
H8 |
109.357 |
|
O4 |
C2 |
H9 |
107.444 |
|
O4 |
C2 |
H10 |
109.357 |
|
O5 |
C1 |
H7 |
107.444 |
|
O5 |
C1 |
H8 |
109.357 |
|
O5 |
C3 |
H11 |
107.444 |
|
O5 |
C3 |
H12 |
109.357 |
|
O6 |
C2 |
H9 |
107.444 |
|
O6 |
C2 |
H10 |
109.357 |
|
O6 |
C3 |
H11 |
107.444 |
|
O6 |
C3 |
H12 |
109.357 |
|
H7 |
C1 |
H8 |
111.700 |
|
H9 |
C2 |
H10 |
111.700 |
|
H11 |
C3 |
H12 |
111.700 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.