|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HF/CEP-121G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.3308 |
0.1587 |
|
0.0000 |
1.3308 |
0.1587 |
C2 |
-1.1525 |
-0.6654 |
0.1587 |
|
-1.1525 |
-0.6654 |
0.1587 |
C3 |
1.1525 |
-0.6654 |
0.1587 |
|
1.1525 |
-0.6654 |
0.1587 |
O4 |
-1.1512 |
0.6646 |
-0.2661 |
|
-1.1512 |
0.6646 |
-0.2661 |
O5 |
1.1512 |
0.6646 |
-0.2661 |
|
1.1512 |
0.6646 |
-0.2661 |
O6 |
0.0000 |
-1.3293 |
-0.2661 |
|
0.0000 |
-1.3293 |
-0.2661 |
H7 |
0.0000 |
2.3131 |
-0.2878 |
|
0.0000 |
2.3131 |
-0.2878 |
H8 |
0.0000 |
1.4072 |
1.2498 |
|
0.0000 |
1.4072 |
1.2498 |
H9 |
-2.0032 |
-1.1565 |
-0.2878 |
|
-2.0032 |
-1.1565 |
-0.2878 |
H10 |
-1.2187 |
-0.7036 |
1.2498 |
|
-1.2187 |
-0.7036 |
1.2498 |
H11 |
2.0032 |
-1.1565 |
-0.2878 |
|
2.0032 |
-1.1565 |
-0.2878 |
H12 |
1.2187 |
-0.7036 |
1.2498 |
|
1.2187 |
-0.7036 |
1.2498 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 2.3051 |
2.3051 |
1.3963 |
1.3963 |
2.6938 |
1.0790 |
1.0937 |
3.2248 |
2.6105 |
3.2248 |
2.6105 |
C2 |
2.3051 |
| 2.3051 |
1.3963 |
2.6938 |
1.3963 |
3.2248 |
2.6105 |
1.0790 |
1.0937 |
3.2248 |
2.6105 |
C3 |
2.3051 |
2.3051 |
| 2.6938 |
1.3963 |
1.3963 |
3.2248 |
2.6105 |
3.2248 |
2.6105 |
1.0790 |
1.0937 |
O4 |
1.3963 |
1.3963 |
2.6938 |
| 2.3024 |
2.3024 |
2.0107 |
2.0432 |
2.0107 |
2.0432 |
3.6424 |
3.1283 |
O5 |
1.3963 |
2.6938 |
1.3963 |
2.3024 |
| 2.3024 |
2.0107 |
2.0432 |
3.6424 |
3.1283 |
2.0107 |
2.0432 |
O6 |
2.6938 |
1.3963 |
1.3963 |
2.3024 |
2.3024 |
| 3.6424 |
3.1283 |
2.0107 |
2.0432 |
2.0107 |
2.0432 |
H7 |
1.0790 |
3.2248 |
3.2248 |
2.0107 |
2.0107 |
3.6424 |
| 1.7846 |
4.0064 |
3.5986 |
4.0064 |
3.5986 |
H8 |
1.0937 |
2.6105 |
2.6105 |
2.0432 |
2.0432 |
3.1283 |
1.7846 |
| 3.5986 |
2.4373 |
3.5986 |
2.4373 |
H9 |
3.2248 |
1.0790 |
3.2248 |
2.0107 |
3.6424 |
2.0107 |
4.0064 |
3.5986 |
| 1.7846 |
4.0064 |
3.5986 |
H10 |
2.6105 |
1.0937 |
2.6105 |
2.0432 |
3.1283 |
2.0432 |
3.5986 |
2.4373 |
1.7846 |
| 3.5986 |
2.4373 |
H11 |
3.2248 |
3.2248 |
1.0790 |
3.6424 |
2.0107 |
2.0107 |
4.0064 |
3.5986 |
4.0064 |
3.5986 |
| 1.7846 |
H12 |
2.6105 |
2.6105 |
1.0937 |
3.1283 |
2.0432 |
2.0432 |
3.5986 |
2.4373 |
3.5986 |
2.4373 |
1.7846 |
|
Maximum atom distance is 4.0064Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
C2 |
111.267 |
|
C1 |
O5 |
C3 |
111.267 |
C2 |
O6 |
C3 |
111.267 |
|
O4 |
C1 |
O5 |
111.071 |
O4 |
C2 |
O6 |
111.071 |
|
O5 |
C3 |
O6 |
111.071 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O4 |
C1 |
H7 |
107.965 |
|
O4 |
C1 |
H8 |
109.685 |
O4 |
C2 |
H9 |
107.965 |
|
O4 |
C2 |
H10 |
109.685 |
O5 |
C1 |
H7 |
107.965 |
|
O5 |
C1 |
H8 |
109.685 |
O5 |
C3 |
H11 |
107.965 |
|
O5 |
C3 |
H12 |
109.685 |
O6 |
C2 |
H9 |
107.965 |
|
O6 |
C2 |
H10 |
109.685 |
O6 |
C3 |
H11 |
107.965 |
|
O6 |
C3 |
H12 |
109.685 |
H7 |
C1 |
H8 |
110.442 |
|
H9 |
C2 |
H10 |
110.442 |
H11 |
C3 |
H12 |
110.442 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.