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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
MP2/6-31+G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3315 |
0.1854 |
|
-0.0000 |
-1.3315 |
-0.1854 |
| C2 |
-1.1532 |
-0.6658 |
0.1854 |
|
-1.1532 |
0.6658 |
-0.1854 |
| C3 |
1.1532 |
-0.6658 |
0.1854 |
|
1.1532 |
0.6658 |
-0.1854 |
| O4 |
-1.1688 |
0.6748 |
-0.2701 |
|
-1.1688 |
-0.6748 |
0.2701 |
| O5 |
1.1688 |
0.6748 |
-0.2701 |
|
1.1688 |
-0.6748 |
0.2701 |
| O6 |
0.0000 |
-1.3496 |
-0.2701 |
|
0.0000 |
1.3496 |
0.2701 |
| H7 |
0.0000 |
2.3297 |
-0.2371 |
|
-0.0000 |
-2.3297 |
0.2371 |
| H8 |
0.0000 |
1.3578 |
1.2855 |
|
-0.0000 |
-1.3578 |
-1.2855 |
| H9 |
-2.0176 |
-1.1649 |
-0.2371 |
|
-2.0176 |
1.1649 |
0.2371 |
| H10 |
-1.1759 |
-0.6789 |
1.2855 |
|
-1.1759 |
0.6789 |
-1.2855 |
| H11 |
2.0176 |
-1.1649 |
-0.2371 |
|
2.0176 |
1.1649 |
0.2371 |
| H12 |
1.1759 |
-0.6789 |
1.2855 |
|
1.1759 |
0.6789 |
-1.2855 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3063 |
2.3063 |
1.4159 |
1.4159 |
2.7196 |
1.0839 |
1.1004 |
3.2375 |
2.5758 |
3.2375 |
2.5758 |
| C2 |
2.3063 |
| 2.3063 |
1.4159 |
2.7196 |
1.4159 |
3.2375 |
2.5758 |
1.0839 |
1.1004 |
3.2375 |
2.5758 |
| C3 |
2.3063 |
2.3063 |
| 2.7196 |
1.4159 |
1.4159 |
3.2375 |
2.5758 |
3.2375 |
2.5758 |
1.0839 |
1.1004 |
| O4 |
1.4159 |
1.4159 |
2.7196 |
| 2.3375 |
2.3375 |
2.0263 |
2.0622 |
2.0263 |
2.0622 |
3.6794 |
3.1225 |
| O5 |
1.4159 |
2.7196 |
1.4159 |
2.3375 |
| 2.3375 |
2.0263 |
2.0622 |
3.6794 |
3.1225 |
2.0263 |
2.0622 |
| O6 |
2.7196 |
1.4159 |
1.4159 |
2.3375 |
2.3375 |
| 3.6794 |
3.1225 |
2.0263 |
2.0622 |
2.0263 |
2.0622 |
| H7 |
1.0839 |
3.2375 |
3.2375 |
2.0263 |
2.0263 |
3.6794 |
| 1.8064 |
4.0352 |
3.5711 |
4.0352 |
3.5711 |
| H8 |
1.1004 |
2.5758 |
2.5758 |
2.0622 |
2.0622 |
3.1225 |
1.8064 |
| 3.5711 |
2.3517 |
3.5711 |
2.3517 |
| H9 |
3.2375 |
1.0839 |
3.2375 |
2.0263 |
3.6794 |
2.0263 |
4.0352 |
3.5711 |
| 1.8064 |
4.0352 |
3.5711 |
| H10 |
2.5758 |
1.1004 |
2.5758 |
2.0622 |
3.1225 |
2.0622 |
3.5711 |
2.3517 |
1.8064 |
| 3.5711 |
2.3517 |
| H11 |
3.2375 |
3.2375 |
1.0839 |
3.6794 |
2.0263 |
2.0263 |
4.0352 |
3.5711 |
4.0352 |
3.5711 |
| 1.8064 |
| H12 |
2.5758 |
2.5758 |
1.1004 |
3.1225 |
2.0622 |
2.0622 |
3.5711 |
2.3517 |
3.5711 |
2.3517 |
1.8064 |
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Maximum atom distance is 4.0352Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.058 |
|
C1 |
O5 |
C3 |
109.058 |
|
C2 |
O6 |
C3 |
109.058 |
|
O4 |
C1 |
O5 |
111.267 |
|
O4 |
C2 |
O6 |
111.267 |
|
O5 |
C3 |
O6 |
111.267 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.562 |
|
O4 |
C1 |
H8 |
109.432 |
|
O4 |
C2 |
H9 |
107.562 |
|
O4 |
C2 |
H10 |
109.432 |
|
O5 |
C1 |
H7 |
107.562 |
|
O5 |
C1 |
H8 |
109.432 |
|
O5 |
C3 |
H11 |
107.562 |
|
O5 |
C3 |
H12 |
109.432 |
|
O6 |
C2 |
H9 |
107.562 |
|
O6 |
C2 |
H10 |
109.432 |
|
O6 |
C3 |
H11 |
107.562 |
|
O6 |
C3 |
H12 |
109.432 |
|
H7 |
C1 |
H8 |
111.576 |
|
H9 |
C2 |
H10 |
111.576 |
|
H11 |
C3 |
H12 |
111.576 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.