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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3143 |
0.1851 |
|
1.3143 |
0.0000 |
0.1851 |
| C2 |
-1.1382 |
-0.6571 |
0.1851 |
|
-0.6571 |
-1.1382 |
0.1851 |
| C3 |
1.1382 |
-0.6571 |
0.1851 |
|
-0.6571 |
1.1382 |
0.1851 |
| O4 |
-1.1607 |
0.6701 |
-0.2717 |
|
0.6701 |
-1.1607 |
-0.2717 |
| O5 |
1.1607 |
0.6701 |
-0.2717 |
|
0.6701 |
1.1607 |
-0.2717 |
| O6 |
0.0000 |
-1.3403 |
-0.2717 |
|
-1.3403 |
0.0000 |
-0.2717 |
| H7 |
0.0000 |
2.3215 |
-0.2244 |
|
2.3215 |
0.0000 |
-0.2244 |
| H8 |
0.0000 |
1.3375 |
1.2881 |
|
1.3375 |
0.0000 |
1.2881 |
| H9 |
-2.0105 |
-1.1608 |
-0.2244 |
|
-1.1608 |
-2.0105 |
-0.2244 |
| H10 |
-1.1583 |
-0.6687 |
1.2881 |
|
-0.6687 |
-1.1583 |
1.2881 |
| H11 |
2.0105 |
-1.1608 |
-0.2244 |
|
-1.1608 |
2.0105 |
-0.2244 |
| H12 |
1.1583 |
-0.6687 |
1.2881 |
|
-0.6687 |
1.1583 |
1.2881 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2764 |
2.2764 |
1.4038 |
1.4038 |
2.6935 |
1.0873 |
1.1033 |
3.2149 |
2.5477 |
3.2149 |
2.5477 |
| C2 |
2.2764 |
| 2.2764 |
1.4038 |
2.6935 |
1.4038 |
3.2149 |
2.5477 |
1.0873 |
1.1033 |
3.2149 |
2.5477 |
| C3 |
2.2764 |
2.2764 |
| 2.6935 |
1.4038 |
1.4038 |
3.2149 |
2.5477 |
3.2149 |
2.5477 |
1.0873 |
1.1033 |
| O4 |
1.4038 |
1.4038 |
2.6935 |
| 2.3214 |
2.3214 |
2.0191 |
2.0556 |
2.0191 |
2.0556 |
3.6621 |
3.0989 |
| O5 |
1.4038 |
2.6935 |
1.4038 |
2.3214 |
| 2.3214 |
2.0191 |
2.0556 |
3.6621 |
3.0989 |
2.0191 |
2.0556 |
| O6 |
2.6935 |
1.4038 |
1.4038 |
2.3214 |
2.3214 |
| 3.6621 |
3.0989 |
2.0191 |
2.0556 |
2.0191 |
2.0556 |
| H7 |
1.0873 |
3.2149 |
3.2149 |
2.0191 |
2.0191 |
3.6621 |
| 1.8045 |
4.0210 |
3.5456 |
4.0210 |
3.5456 |
| H8 |
1.1033 |
2.5477 |
2.5477 |
2.0556 |
2.0556 |
3.0989 |
1.8045 |
| 3.5456 |
2.3166 |
3.5456 |
2.3166 |
| H9 |
3.2149 |
1.0873 |
3.2149 |
2.0191 |
3.6621 |
2.0191 |
4.0210 |
3.5456 |
| 1.8045 |
4.0210 |
3.5456 |
| H10 |
2.5477 |
1.1033 |
2.5477 |
2.0556 |
3.0989 |
2.0556 |
3.5456 |
2.3166 |
1.8045 |
| 3.5456 |
2.3166 |
| H11 |
3.2149 |
3.2149 |
1.0873 |
3.6621 |
2.0191 |
2.0191 |
4.0210 |
3.5456 |
4.0210 |
3.5456 |
| 1.8045 |
| H12 |
2.5477 |
2.5477 |
1.1033 |
3.0989 |
2.0556 |
2.0556 |
3.5456 |
2.3166 |
3.5456 |
2.3166 |
1.8045 |
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Maximum atom distance is 4.0210Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.340 |
|
C1 |
O5 |
C3 |
108.340 |
|
C2 |
O6 |
C3 |
108.340 |
|
O4 |
C1 |
O5 |
111.543 |
|
O4 |
C2 |
O6 |
111.543 |
|
O5 |
C3 |
O6 |
111.543 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.608 |
|
O4 |
C1 |
H8 |
109.572 |
|
O4 |
C2 |
H9 |
107.608 |
|
O4 |
C2 |
H10 |
109.572 |
|
O5 |
C1 |
H7 |
107.608 |
|
O5 |
C1 |
H8 |
109.572 |
|
O5 |
C3 |
H11 |
107.608 |
|
O5 |
C3 |
H12 |
109.572 |
|
O6 |
C2 |
H9 |
107.608 |
|
O6 |
C2 |
H10 |
109.572 |
|
O6 |
C3 |
H11 |
107.608 |
|
O6 |
C3 |
H12 |
109.572 |
|
H7 |
C1 |
H8 |
110.916 |
|
H9 |
C2 |
H10 |
110.916 |
|
H11 |
C3 |
H12 |
110.916 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.