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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
B3LYP/SDD
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3772 |
0.1863 |
|
1.3772 |
0.0000 |
-0.1863 |
| C2 |
-1.1927 |
-0.6886 |
0.1863 |
|
-0.6886 |
1.1927 |
-0.1863 |
| C3 |
1.1927 |
-0.6886 |
0.1863 |
|
-0.6886 |
-1.1927 |
-0.1863 |
| O4 |
-1.1992 |
0.6923 |
-0.2674 |
|
0.6923 |
1.1992 |
0.2674 |
| O5 |
1.1992 |
0.6923 |
-0.2674 |
|
0.6923 |
-1.1992 |
0.2674 |
| O6 |
0.0000 |
-1.3847 |
-0.2674 |
|
-1.3847 |
-0.0000 |
0.2674 |
| H7 |
0.0000 |
2.3646 |
-0.2697 |
|
2.3646 |
-0.0000 |
0.2697 |
| H8 |
0.0000 |
1.4290 |
1.2914 |
|
1.4290 |
0.0000 |
-1.2914 |
| H9 |
-2.0478 |
-1.1823 |
-0.2697 |
|
-1.1823 |
2.0478 |
0.2697 |
| H10 |
-1.2375 |
-0.7145 |
1.2914 |
|
-0.7145 |
1.2375 |
-1.2914 |
| H11 |
2.0478 |
-1.1823 |
-0.2697 |
|
-1.1823 |
-2.0478 |
0.2697 |
| H12 |
1.2375 |
-0.7145 |
1.2914 |
|
-0.7145 |
-1.2375 |
-1.2914 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3853 |
2.3853 |
1.4536 |
1.4536 |
2.7989 |
1.0876 |
1.1063 |
3.3094 |
2.6698 |
3.3094 |
2.6698 |
| C2 |
2.3853 |
| 2.3853 |
1.4536 |
2.7989 |
1.4536 |
3.3094 |
2.6698 |
1.0876 |
1.1063 |
3.3094 |
2.6698 |
| C3 |
2.3853 |
2.3853 |
| 2.7989 |
1.4536 |
1.4536 |
3.3094 |
2.6698 |
3.3094 |
2.6698 |
1.0876 |
1.1063 |
| O4 |
1.4536 |
1.4536 |
2.7989 |
| 2.3983 |
2.3983 |
2.0578 |
2.1002 |
2.0578 |
2.1002 |
3.7493 |
3.2166 |
| O5 |
1.4536 |
2.7989 |
1.4536 |
2.3983 |
| 2.3983 |
2.0578 |
2.1002 |
3.7493 |
3.2166 |
2.0578 |
2.1002 |
| O6 |
2.7989 |
1.4536 |
1.4536 |
2.3983 |
2.3983 |
| 3.7493 |
3.2166 |
2.0578 |
2.1002 |
2.0578 |
2.1002 |
| H7 |
1.0876 |
3.3094 |
3.3094 |
2.0578 |
2.0578 |
3.7493 |
| 1.8200 |
4.0956 |
3.6673 |
4.0956 |
3.6673 |
| H8 |
1.1063 |
2.6698 |
2.6698 |
2.1002 |
2.1002 |
3.2166 |
1.8200 |
| 3.6673 |
2.4750 |
3.6673 |
2.4750 |
| H9 |
3.3094 |
1.0876 |
3.3094 |
2.0578 |
3.7493 |
2.0578 |
4.0956 |
3.6673 |
| 1.8200 |
4.0956 |
3.6673 |
| H10 |
2.6698 |
1.1063 |
2.6698 |
2.1002 |
3.2166 |
2.1002 |
3.6673 |
2.4750 |
1.8200 |
| 3.6673 |
2.4750 |
| H11 |
3.3094 |
3.3094 |
1.0876 |
3.7493 |
2.0578 |
2.0578 |
4.0956 |
3.6673 |
4.0956 |
3.6673 |
| 1.8200 |
| H12 |
2.6698 |
2.6698 |
1.1063 |
3.2166 |
2.1002 |
2.1002 |
3.6673 |
2.4750 |
3.6673 |
2.4750 |
1.8200 |
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Maximum atom distance is 4.0956Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
110.271 |
|
C1 |
O5 |
C3 |
110.271 |
|
C2 |
O6 |
C3 |
110.271 |
|
O4 |
C1 |
O5 |
111.173 |
|
O4 |
C2 |
O6 |
111.173 |
|
O5 |
C3 |
O6 |
111.173 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.268 |
|
O4 |
C1 |
H8 |
109.504 |
|
O4 |
C2 |
H9 |
107.268 |
|
O4 |
C2 |
H10 |
109.504 |
|
O5 |
C1 |
H7 |
107.268 |
|
O5 |
C1 |
H8 |
109.504 |
|
O5 |
C3 |
H11 |
107.268 |
|
O5 |
C3 |
H12 |
109.504 |
|
O6 |
C2 |
H9 |
107.268 |
|
O6 |
C2 |
H10 |
109.504 |
|
O6 |
C3 |
H11 |
107.268 |
|
O6 |
C3 |
H12 |
109.504 |
|
H7 |
C1 |
H8 |
112.105 |
|
H9 |
C2 |
H10 |
112.106 |
|
H11 |
C3 |
H12 |
112.106 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.