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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
MP3=FULL/aug-cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3306 |
0.1830 |
|
-0.0000 |
-1.3306 |
-0.1830 |
| C2 |
-1.1523 |
-0.6653 |
0.1830 |
|
-1.1523 |
0.6653 |
-0.1830 |
| C3 |
1.1523 |
-0.6653 |
0.1830 |
|
1.1523 |
0.6653 |
-0.1830 |
| O4 |
-1.1663 |
0.6733 |
-0.2686 |
|
-1.1663 |
-0.6733 |
0.2686 |
| O5 |
1.1663 |
0.6733 |
-0.2686 |
|
1.1663 |
-0.6733 |
0.2686 |
| O6 |
0.0000 |
-1.3467 |
-0.2686 |
|
0.0000 |
1.3467 |
0.2686 |
| H7 |
0.0000 |
2.3392 |
-0.2415 |
|
-0.0000 |
-2.3392 |
0.2415 |
| H8 |
0.0000 |
1.3647 |
1.2923 |
|
-0.0000 |
-1.3647 |
-1.2923 |
| H9 |
-2.0258 |
-1.1696 |
-0.2415 |
|
-2.0258 |
1.1696 |
0.2415 |
| H10 |
-1.1819 |
-0.6824 |
1.2923 |
|
-1.1819 |
0.6824 |
-1.2923 |
| H11 |
2.0258 |
-1.1696 |
-0.2415 |
|
2.0258 |
1.1696 |
0.2415 |
| H12 |
1.1819 |
-0.6824 |
1.2923 |
|
1.1819 |
0.6824 |
-1.2923 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3046 |
2.3046 |
1.4128 |
1.4128 |
2.7151 |
1.0943 |
1.1098 |
3.2458 |
2.5844 |
3.2458 |
2.5844 |
| C2 |
2.3046 |
| 2.3046 |
1.4128 |
2.7151 |
1.4128 |
3.2458 |
2.5844 |
1.0943 |
1.1098 |
3.2458 |
2.5844 |
| C3 |
2.3046 |
2.3046 |
| 2.7151 |
1.4128 |
1.4128 |
3.2458 |
2.5844 |
3.2458 |
2.5844 |
1.0943 |
1.1098 |
| O4 |
1.4128 |
1.4128 |
2.7151 |
| 2.3325 |
2.3325 |
2.0337 |
2.0675 |
2.0337 |
2.0675 |
3.6860 |
3.1286 |
| O5 |
1.4128 |
2.7151 |
1.4128 |
2.3325 |
| 2.3325 |
2.0337 |
2.0675 |
3.6860 |
3.1286 |
2.0337 |
2.0675 |
| O6 |
2.7151 |
1.4128 |
1.4128 |
2.3325 |
2.3325 |
| 3.6860 |
3.1286 |
2.0337 |
2.0675 |
2.0337 |
2.0675 |
| H7 |
1.0943 |
3.2458 |
3.2458 |
2.0337 |
2.0337 |
3.6860 |
| 1.8172 |
4.0517 |
3.5888 |
4.0517 |
3.5888 |
| H8 |
1.1098 |
2.5844 |
2.5844 |
2.0675 |
2.0675 |
3.1286 |
1.8172 |
| 3.5888 |
2.3637 |
3.5888 |
2.3637 |
| H9 |
3.2458 |
1.0943 |
3.2458 |
2.0337 |
3.6860 |
2.0337 |
4.0517 |
3.5888 |
| 1.8172 |
4.0517 |
3.5888 |
| H10 |
2.5844 |
1.1098 |
2.5844 |
2.0675 |
3.1286 |
2.0675 |
3.5888 |
2.3637 |
1.8172 |
| 3.5888 |
2.3637 |
| H11 |
3.2458 |
3.2458 |
1.0943 |
3.6860 |
2.0337 |
2.0337 |
4.0517 |
3.5888 |
4.0517 |
3.5888 |
| 1.8172 |
| H12 |
2.5844 |
2.5844 |
1.1098 |
3.1286 |
2.0675 |
2.0675 |
3.5888 |
2.3637 |
3.5888 |
2.3637 |
1.8172 |
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Maximum atom distance is 4.0517Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.295 |
|
C1 |
O5 |
C3 |
109.295 |
|
C2 |
O6 |
C3 |
109.295 |
|
O4 |
C1 |
O5 |
111.274 |
|
O4 |
C2 |
O6 |
111.274 |
|
O5 |
C3 |
O6 |
111.274 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.745 |
|
O4 |
C1 |
H8 |
109.500 |
|
O4 |
C2 |
H9 |
107.745 |
|
O4 |
C2 |
H10 |
109.500 |
|
O5 |
C1 |
H7 |
107.745 |
|
O5 |
C1 |
H8 |
109.500 |
|
O5 |
C3 |
H11 |
107.745 |
|
O5 |
C3 |
H12 |
109.500 |
|
O6 |
C2 |
H9 |
107.745 |
|
O6 |
C2 |
H10 |
109.500 |
|
O6 |
C3 |
H11 |
107.745 |
|
O6 |
C3 |
H12 |
109.500 |
|
H7 |
C1 |
H8 |
111.062 |
|
H9 |
C2 |
H10 |
111.062 |
|
H11 |
C3 |
H12 |
111.062 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.