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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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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-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3310 |
0.1591 |
|
1.3310 |
0.0000 |
0.1591 |
| C2 |
-1.1526 |
-0.6655 |
0.1591 |
|
-0.6655 |
-1.1526 |
0.1591 |
| C3 |
1.1526 |
-0.6655 |
0.1591 |
|
-0.6655 |
1.1526 |
0.1591 |
| O4 |
-1.1523 |
0.6653 |
-0.2672 |
|
0.6653 |
-1.1523 |
-0.2672 |
| O5 |
1.1523 |
0.6653 |
-0.2672 |
|
0.6653 |
1.1523 |
-0.2672 |
| O6 |
0.0000 |
-1.3306 |
-0.2672 |
|
-1.3306 |
0.0000 |
-0.2672 |
| H7 |
0.0000 |
2.3167 |
-0.2869 |
|
2.3167 |
0.0000 |
-0.2869 |
| H8 |
0.0000 |
1.4037 |
1.2539 |
|
1.4037 |
0.0000 |
1.2539 |
| H9 |
-2.0063 |
-1.1583 |
-0.2869 |
|
-1.1583 |
-2.0063 |
-0.2869 |
| H10 |
-1.2156 |
-0.7018 |
1.2539 |
|
-0.7018 |
-1.2156 |
1.2539 |
| H11 |
2.0063 |
-1.1583 |
-0.2869 |
|
-1.1583 |
2.0063 |
-0.2869 |
| H12 |
1.2156 |
-0.7018 |
1.2539 |
|
-0.7018 |
1.2156 |
1.2539 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3053 |
2.3053 |
1.3974 |
1.3974 |
2.6955 |
1.0819 |
1.0972 |
3.2281 |
2.6093 |
3.2281 |
2.6093 |
| C2 |
2.3053 |
| 2.3053 |
1.3974 |
2.6955 |
1.3974 |
3.2281 |
2.6093 |
1.0819 |
1.0972 |
3.2281 |
2.6093 |
| C3 |
2.3053 |
2.3053 |
| 2.6955 |
1.3974 |
1.3974 |
3.2281 |
2.6093 |
3.2281 |
2.6093 |
1.0819 |
1.0972 |
| O4 |
1.3974 |
1.3974 |
2.6955 |
| 2.3047 |
2.3047 |
2.0138 |
2.0461 |
2.0138 |
2.0461 |
3.6473 |
3.1289 |
| O5 |
1.3974 |
2.6955 |
1.3974 |
2.3047 |
| 2.3047 |
2.0138 |
2.0461 |
3.6473 |
3.1289 |
2.0138 |
2.0461 |
| O6 |
2.6955 |
1.3974 |
1.3974 |
2.3047 |
2.3047 |
| 3.6473 |
3.1289 |
2.0138 |
2.0461 |
2.0138 |
2.0461 |
| H7 |
1.0819 |
3.2281 |
3.2281 |
2.0138 |
2.0138 |
3.6473 |
| 1.7909 |
4.0126 |
3.6004 |
4.0126 |
3.6004 |
| H8 |
1.0972 |
2.6093 |
2.6093 |
2.0461 |
2.0461 |
3.1289 |
1.7909 |
| 3.6004 |
2.4313 |
3.6004 |
2.4313 |
| H9 |
3.2281 |
1.0819 |
3.2281 |
2.0138 |
3.6473 |
2.0138 |
4.0126 |
3.6004 |
| 1.7909 |
4.0126 |
3.6004 |
| H10 |
2.6093 |
1.0972 |
2.6093 |
2.0461 |
3.1289 |
2.0461 |
3.6004 |
2.4313 |
1.7909 |
| 3.6004 |
2.4313 |
| H11 |
3.2281 |
3.2281 |
1.0819 |
3.6473 |
2.0138 |
2.0138 |
4.0126 |
3.6004 |
4.0126 |
3.6004 |
| 1.7909 |
| H12 |
2.6093 |
2.6093 |
1.0972 |
3.1289 |
2.0461 |
2.0461 |
3.6004 |
2.4313 |
3.6004 |
2.4313 |
1.7909 |
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Maximum atom distance is 4.0126Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
111.148 |
|
C1 |
O5 |
C3 |
111.148 |
|
C2 |
O6 |
C3 |
111.148 |
|
O4 |
C1 |
O5 |
111.104 |
|
O4 |
C2 |
O6 |
111.104 |
|
O5 |
C3 |
O6 |
111.104 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.955 |
|
O4 |
C1 |
H8 |
109.630 |
|
O4 |
C2 |
H9 |
107.955 |
|
O4 |
C2 |
H10 |
109.630 |
|
O5 |
C1 |
H7 |
107.955 |
|
O5 |
C1 |
H8 |
109.630 |
|
O5 |
C3 |
H11 |
107.955 |
|
O5 |
C3 |
H12 |
109.630 |
|
O6 |
C2 |
H9 |
107.955 |
|
O6 |
C2 |
H10 |
109.630 |
|
O6 |
C3 |
H11 |
107.955 |
|
O6 |
C3 |
H12 |
109.630 |
|
H7 |
C1 |
H8 |
110.543 |
|
H9 |
C2 |
H10 |
110.543 |
|
H11 |
C3 |
H12 |
110.543 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.