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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
HSEh1PBE/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.3196 |
0.1789 |
|
0.0000 |
1.3196 |
0.1789 |
C2 |
-1.1428 |
-0.6598 |
0.1789 |
|
-1.1428 |
-0.6598 |
0.1789 |
C3 |
1.1428 |
-0.6598 |
0.1789 |
|
1.1428 |
-0.6598 |
0.1789 |
O4 |
-1.1601 |
0.6698 |
-0.2643 |
|
-1.1601 |
0.6698 |
-0.2643 |
O5 |
1.1601 |
0.6698 |
-0.2643 |
|
1.1601 |
0.6698 |
-0.2643 |
O6 |
0.0000 |
-1.3396 |
-0.2643 |
|
0.0000 |
-1.3396 |
-0.2643 |
H7 |
0.0000 |
2.3238 |
-0.2447 |
|
0.0000 |
2.3238 |
-0.2447 |
H8 |
0.0000 |
1.3638 |
1.2855 |
|
0.0000 |
1.3638 |
1.2855 |
H9 |
-2.0125 |
-1.1619 |
-0.2447 |
|
-2.0125 |
-1.1619 |
-0.2447 |
H10 |
-1.1811 |
-0.6819 |
1.2855 |
|
-1.1811 |
-0.6819 |
1.2855 |
H11 |
2.0125 |
-1.1619 |
-0.2447 |
|
2.0125 |
-1.1619 |
-0.2447 |
H12 |
1.1811 |
-0.6819 |
1.2855 |
|
1.1811 |
-0.6819 |
1.2855 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 2.2856 |
2.2856 |
1.4016 |
1.4016 |
2.6959 |
1.0899 |
1.1075 |
3.2229 |
2.5740 |
3.2229 |
2.5740 |
C2 |
2.2856 |
| 2.2856 |
1.4016 |
2.6959 |
1.4016 |
3.2229 |
2.5740 |
1.0899 |
1.1075 |
3.2229 |
2.5740 |
C3 |
2.2856 |
2.2856 |
| 2.6959 |
1.4016 |
1.4016 |
3.2229 |
2.5740 |
3.2229 |
2.5740 |
1.0899 |
1.1075 |
O4 |
1.4016 |
1.4016 |
2.6959 |
| 2.3203 |
2.3203 |
2.0204 |
2.0565 |
2.0204 |
2.0565 |
3.6635 |
3.1161 |
O5 |
1.4016 |
2.6959 |
1.4016 |
2.3203 |
| 2.3203 |
2.0204 |
2.0565 |
3.6635 |
3.1161 |
2.0204 |
2.0565 |
O6 |
2.6959 |
1.4016 |
1.4016 |
2.3203 |
2.3203 |
| 3.6635 |
3.1161 |
2.0204 |
2.0565 |
2.0204 |
2.0565 |
H7 |
1.0899 |
3.2229 |
3.2229 |
2.0204 |
2.0204 |
3.6635 |
| 1.8064 |
4.0249 |
3.5736 |
4.0249 |
3.5736 |
H8 |
1.1075 |
2.5740 |
2.5740 |
2.0565 |
2.0565 |
3.1161 |
1.8064 |
| 3.5736 |
2.3621 |
3.5736 |
2.3621 |
H9 |
3.2229 |
1.0899 |
3.2229 |
2.0204 |
3.6635 |
2.0204 |
4.0249 |
3.5736 |
| 1.8064 |
4.0249 |
3.5736 |
H10 |
2.5740 |
1.1075 |
2.5740 |
2.0565 |
3.1161 |
2.0565 |
3.5736 |
2.3621 |
1.8064 |
| 3.5736 |
2.3621 |
H11 |
3.2229 |
3.2229 |
1.0899 |
3.6635 |
2.0204 |
2.0204 |
4.0249 |
3.5736 |
4.0249 |
3.5736 |
| 1.8064 |
H12 |
2.5740 |
2.5740 |
1.1075 |
3.1161 |
2.0565 |
2.0565 |
3.5736 |
2.3621 |
3.5736 |
2.3621 |
1.8064 |
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Maximum atom distance is 4.0249Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
C2 |
109.240 |
|
C1 |
O5 |
C3 |
109.240 |
C2 |
O6 |
C3 |
109.240 |
|
O4 |
C1 |
O5 |
111.731 |
O4 |
C2 |
O6 |
111.731 |
|
O5 |
C3 |
O6 |
111.731 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O4 |
C1 |
H7 |
107.714 |
|
O4 |
C1 |
H8 |
109.538 |
O4 |
C2 |
H9 |
107.714 |
|
O4 |
C2 |
H10 |
109.538 |
O5 |
C1 |
H7 |
107.714 |
|
O5 |
C1 |
H8 |
109.538 |
O5 |
C3 |
H11 |
107.714 |
|
O5 |
C3 |
H12 |
109.538 |
O6 |
C2 |
H9 |
107.714 |
|
O6 |
C2 |
H10 |
109.538 |
O6 |
C3 |
H11 |
107.714 |
|
O6 |
C3 |
H12 |
109.538 |
H7 |
C1 |
H8 |
110.581 |
|
H9 |
C2 |
H10 |
110.581 |
H11 |
C3 |
H12 |
110.581 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.