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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/aug-cc-pVQZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3194 |
0.1837 |
|
1.3194 |
-0.0000 |
-0.1837 |
| C2 |
-1.1426 |
-0.6597 |
0.1837 |
|
-0.6597 |
1.1426 |
-0.1837 |
| C3 |
1.1426 |
-0.6597 |
0.1837 |
|
-0.6597 |
-1.1426 |
-0.1837 |
| O4 |
-1.1606 |
0.6701 |
-0.2696 |
|
0.6701 |
1.1606 |
0.2696 |
| O5 |
1.1606 |
0.6701 |
-0.2696 |
|
0.6701 |
-1.1606 |
0.2696 |
| O6 |
0.0000 |
-1.3401 |
-0.2696 |
|
-1.3401 |
0.0000 |
0.2696 |
| H7 |
0.0000 |
2.3207 |
-0.2281 |
|
2.3207 |
0.0000 |
0.2281 |
| H8 |
0.0000 |
1.3385 |
1.2826 |
|
1.3385 |
-0.0000 |
-1.2826 |
| H9 |
-2.0098 |
-1.1604 |
-0.2281 |
|
-1.1604 |
2.0098 |
0.2281 |
| H10 |
-1.1592 |
-0.6693 |
1.2826 |
|
-0.6693 |
1.1592 |
-1.2826 |
| H11 |
2.0098 |
-1.1604 |
-0.2281 |
|
-1.1604 |
-2.0098 |
0.2281 |
| H12 |
1.1592 |
-0.6693 |
1.2826 |
|
-0.6693 |
-1.1592 |
-1.2826 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2852 |
2.2852 |
1.4050 |
1.4050 |
2.6978 |
1.0827 |
1.0990 |
3.2184 |
2.5507 |
3.2184 |
2.5507 |
| C2 |
2.2852 |
| 2.2852 |
1.4050 |
2.6978 |
1.4050 |
3.2184 |
2.5507 |
1.0827 |
1.0990 |
3.2184 |
2.5507 |
| C3 |
2.2852 |
2.2852 |
| 2.6978 |
1.4050 |
1.4050 |
3.2184 |
2.5507 |
3.2184 |
2.5507 |
1.0827 |
1.0990 |
| O4 |
1.4050 |
1.4050 |
2.6978 |
| 2.3211 |
2.3211 |
2.0183 |
2.0501 |
2.0183 |
2.0501 |
3.6611 |
3.0958 |
| O5 |
1.4050 |
2.6978 |
1.4050 |
2.3211 |
| 2.3211 |
2.0183 |
2.0501 |
3.6611 |
3.0958 |
2.0183 |
2.0501 |
| O6 |
2.6978 |
1.4050 |
1.4050 |
2.3211 |
2.3211 |
| 3.6611 |
3.0958 |
2.0183 |
2.0501 |
2.0183 |
2.0501 |
| H7 |
1.0827 |
3.2184 |
3.2184 |
2.0183 |
2.0183 |
3.6611 |
| 1.8019 |
4.0196 |
3.5449 |
4.0196 |
3.5449 |
| H8 |
1.0990 |
2.5507 |
2.5507 |
2.0501 |
2.0501 |
3.0958 |
1.8019 |
| 3.5449 |
2.3184 |
3.5449 |
2.3184 |
| H9 |
3.2184 |
1.0827 |
3.2184 |
2.0183 |
3.6611 |
2.0183 |
4.0196 |
3.5449 |
| 1.8019 |
4.0196 |
3.5449 |
| H10 |
2.5507 |
1.0990 |
2.5507 |
2.0501 |
3.0958 |
2.0501 |
3.5449 |
2.3184 |
1.8019 |
| 3.5449 |
2.3184 |
| H11 |
3.2184 |
3.2184 |
1.0827 |
3.6611 |
2.0183 |
2.0183 |
4.0196 |
3.5449 |
4.0196 |
3.5449 |
| 1.8019 |
| H12 |
2.5507 |
2.5507 |
1.0990 |
3.0958 |
2.0501 |
2.0501 |
3.5449 |
2.3184 |
3.5449 |
2.3184 |
1.8019 |
|
Maximum atom distance is 4.0196Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.832 |
|
C1 |
O5 |
C3 |
108.832 |
|
C2 |
O6 |
C3 |
108.832 |
|
O4 |
C1 |
O5 |
111.388 |
|
O4 |
C2 |
O6 |
111.388 |
|
O5 |
C3 |
O6 |
111.388 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.742 |
|
O4 |
C1 |
H8 |
109.305 |
|
O4 |
C2 |
H9 |
107.742 |
|
O4 |
C2 |
H10 |
109.305 |
|
O5 |
C1 |
H7 |
107.742 |
|
O5 |
C1 |
H8 |
109.305 |
|
O5 |
C3 |
H11 |
107.742 |
|
O5 |
C3 |
H12 |
109.305 |
|
O6 |
C2 |
H9 |
107.742 |
|
O6 |
C2 |
H10 |
109.305 |
|
O6 |
C3 |
H11 |
107.742 |
|
O6 |
C3 |
H12 |
109.305 |
|
H7 |
C1 |
H8 |
111.357 |
|
H9 |
C2 |
H10 |
111.357 |
|
H11 |
C3 |
H12 |
111.357 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.