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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
B3LYPultrafine/TZVP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3347 |
0.1792 |
|
1.3207 |
-0.1928 |
0.1792 |
| C2 |
-1.1559 |
-0.6674 |
0.1792 |
|
-0.8274 |
-1.0474 |
0.1792 |
| C3 |
1.1559 |
-0.6674 |
0.1792 |
|
-0.4934 |
1.2402 |
0.1792 |
| O4 |
-1.1663 |
0.6734 |
-0.2626 |
|
0.4978 |
-1.2513 |
-0.2626 |
| O5 |
1.1663 |
0.6734 |
-0.2626 |
|
0.8348 |
1.0568 |
-0.2626 |
| O6 |
0.0000 |
-1.3467 |
-0.2626 |
|
-1.3326 |
0.1945 |
-0.2626 |
| H7 |
0.0000 |
2.3300 |
-0.2553 |
|
2.3056 |
-0.3366 |
-0.2553 |
| H8 |
0.0000 |
1.3877 |
1.2808 |
|
1.3731 |
-0.2005 |
1.2808 |
| H9 |
-2.0179 |
-1.1650 |
-0.2553 |
|
-1.4443 |
-1.8284 |
-0.2553 |
| H10 |
-1.2018 |
-0.6938 |
1.2808 |
|
-0.8602 |
-1.0889 |
1.2808 |
| H11 |
2.0179 |
-1.1650 |
-0.2553 |
|
-0.8613 |
2.1650 |
-0.2553 |
| H12 |
1.2018 |
-0.6938 |
1.2808 |
|
-0.5130 |
1.2894 |
1.2808 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3118 |
2.3118 |
1.4117 |
1.4117 |
2.7176 |
1.0860 |
1.1028 |
3.2418 |
2.6025 |
3.2418 |
2.6025 |
| C2 |
2.3118 |
| 2.3118 |
1.4117 |
2.7176 |
1.4117 |
3.2418 |
2.6025 |
1.0860 |
1.1028 |
3.2418 |
2.6025 |
| C3 |
2.3118 |
2.3118 |
| 2.7176 |
1.4117 |
1.4117 |
3.2418 |
2.6025 |
3.2418 |
2.6025 |
1.0860 |
1.1028 |
| O4 |
1.4117 |
1.4117 |
2.7176 |
| 2.3326 |
2.3326 |
2.0260 |
2.0622 |
2.0260 |
2.0622 |
3.6767 |
3.1399 |
| O5 |
1.4117 |
2.7176 |
1.4117 |
2.3326 |
| 2.3326 |
2.0260 |
2.0622 |
3.6767 |
3.1399 |
2.0260 |
2.0622 |
| O6 |
2.7176 |
1.4117 |
1.4117 |
2.3326 |
2.3326 |
| 3.6767 |
3.1399 |
2.0260 |
2.0622 |
2.0260 |
2.0622 |
| H7 |
1.0860 |
3.2418 |
3.2418 |
2.0260 |
2.0260 |
3.6767 |
| 1.8021 |
4.0357 |
3.5983 |
4.0357 |
3.5983 |
| H8 |
1.1028 |
2.6025 |
2.6025 |
2.0622 |
2.0622 |
3.1399 |
1.8021 |
| 3.5983 |
2.4035 |
3.5983 |
2.4035 |
| H9 |
3.2418 |
1.0860 |
3.2418 |
2.0260 |
3.6767 |
2.0260 |
4.0357 |
3.5983 |
| 1.8021 |
4.0357 |
3.5983 |
| H10 |
2.6025 |
1.1028 |
2.6025 |
2.0622 |
3.1399 |
2.0622 |
3.5983 |
2.4035 |
1.8021 |
| 3.5983 |
2.4035 |
| H11 |
3.2418 |
3.2418 |
1.0860 |
3.6767 |
2.0260 |
2.0260 |
4.0357 |
3.5983 |
4.0357 |
3.5983 |
| 1.8021 |
| H12 |
2.6025 |
2.6025 |
1.1028 |
3.1399 |
2.0622 |
2.0622 |
3.5983 |
2.4035 |
3.5983 |
2.4035 |
1.8021 |
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Maximum atom distance is 4.0357Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.932 |
|
C1 |
O5 |
C3 |
109.932 |
|
C2 |
O6 |
C3 |
109.932 |
|
O4 |
C1 |
O5 |
111.413 |
|
O4 |
C2 |
O6 |
111.413 |
|
O5 |
C3 |
O6 |
111.413 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.706 |
|
O4 |
C1 |
H8 |
109.580 |
|
O4 |
C2 |
H9 |
107.706 |
|
O4 |
C2 |
H10 |
109.580 |
|
O5 |
C1 |
H7 |
107.706 |
|
O5 |
C1 |
H8 |
109.580 |
|
O5 |
C3 |
H11 |
107.706 |
|
O5 |
C3 |
H12 |
109.580 |
|
O6 |
C2 |
H9 |
107.706 |
|
O6 |
C2 |
H10 |
109.580 |
|
O6 |
C3 |
H11 |
107.706 |
|
O6 |
C3 |
H12 |
109.580 |
|
H7 |
C1 |
H8 |
110.834 |
|
H9 |
C2 |
H10 |
110.834 |
|
H11 |
C3 |
H12 |
110.834 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.