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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
B2PLYP/3-21G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3651 |
0.1900 |
|
1.3604 |
-0.1128 |
0.1900 |
| C2 |
-1.1822 |
-0.6825 |
0.1900 |
|
-0.7779 |
-1.1217 |
0.1900 |
| C3 |
1.1822 |
-0.6825 |
0.1900 |
|
-0.5825 |
1.2346 |
0.1900 |
| O4 |
-1.2051 |
0.6957 |
-0.2733 |
|
0.5937 |
-1.2584 |
-0.2733 |
| O5 |
1.2051 |
0.6957 |
-0.2733 |
|
0.7930 |
1.1434 |
-0.2733 |
| O6 |
0.0000 |
-1.3915 |
-0.2733 |
|
-1.3867 |
0.1150 |
-0.2733 |
| H7 |
0.0000 |
2.3587 |
-0.2443 |
|
2.3506 |
-0.1950 |
-0.2443 |
| H8 |
0.0000 |
1.4010 |
1.2906 |
|
1.3963 |
-0.1158 |
1.2906 |
| H9 |
-2.0427 |
-1.1794 |
-0.2443 |
|
-1.3442 |
-1.9382 |
-0.2443 |
| H10 |
-1.2133 |
-0.7005 |
1.2906 |
|
-0.7984 |
-1.1513 |
1.2906 |
| H11 |
2.0427 |
-1.1794 |
-0.2443 |
|
-1.0065 |
2.1332 |
-0.2443 |
| H12 |
1.2133 |
-0.7005 |
1.2906 |
|
-0.5978 |
1.2671 |
1.2906 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3644 |
2.3644 |
1.4542 |
1.4542 |
2.7952 |
1.0844 |
1.1012 |
3.2917 |
2.6363 |
3.2917 |
2.6363 |
| C2 |
2.3644 |
| 2.3644 |
1.4542 |
2.7952 |
1.4542 |
3.2917 |
2.6363 |
1.0844 |
1.1012 |
3.2917 |
2.6363 |
| C3 |
2.3644 |
2.3644 |
| 2.7952 |
1.4542 |
1.4542 |
3.2917 |
2.6363 |
3.2917 |
2.6363 |
1.0844 |
1.1012 |
| O4 |
1.4542 |
1.4542 |
2.7952 |
| 2.4101 |
2.4101 |
2.0539 |
2.0966 |
2.0539 |
2.0966 |
3.7503 |
3.2006 |
| O5 |
1.4542 |
2.7952 |
1.4542 |
2.4101 |
| 2.4101 |
2.0539 |
2.0966 |
3.7503 |
3.2006 |
2.0539 |
2.0966 |
| O6 |
2.7952 |
1.4542 |
1.4542 |
2.4101 |
2.4101 |
| 3.7503 |
3.2006 |
2.0539 |
2.0966 |
2.0539 |
2.0966 |
| H7 |
1.0844 |
3.2917 |
3.2917 |
2.0539 |
2.0539 |
3.7503 |
| 1.8092 |
4.0854 |
3.6314 |
4.0854 |
3.6314 |
| H8 |
1.1012 |
2.6363 |
2.6363 |
2.0966 |
2.0966 |
3.2006 |
1.8092 |
| 3.6314 |
2.4267 |
3.6314 |
2.4267 |
| H9 |
3.2917 |
1.0844 |
3.2917 |
2.0539 |
3.7503 |
2.0539 |
4.0854 |
3.6314 |
| 1.8092 |
4.0854 |
3.6314 |
| H10 |
2.6363 |
1.1012 |
2.6363 |
2.0966 |
3.2006 |
2.0966 |
3.6314 |
2.4267 |
1.8092 |
| 3.6314 |
2.4267 |
| H11 |
3.2917 |
3.2917 |
1.0844 |
3.7503 |
2.0539 |
2.0539 |
4.0854 |
3.6314 |
4.0854 |
3.6314 |
| 1.8092 |
| H12 |
2.6363 |
2.6363 |
1.1012 |
3.2006 |
2.0966 |
2.0966 |
3.6314 |
2.4267 |
3.6314 |
2.4267 |
1.8092 |
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Maximum atom distance is 4.0854Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.765 |
|
C1 |
O5 |
C3 |
108.765 |
|
C2 |
O6 |
C3 |
108.765 |
|
O4 |
C1 |
O5 |
111.921 |
|
O4 |
C2 |
O6 |
111.921 |
|
O5 |
C3 |
O6 |
111.921 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.107 |
|
O4 |
C1 |
H8 |
109.479 |
|
O4 |
C2 |
H9 |
107.107 |
|
O4 |
C2 |
H10 |
109.479 |
|
O5 |
C1 |
H7 |
107.107 |
|
O5 |
C1 |
H8 |
109.479 |
|
O5 |
C3 |
H11 |
107.107 |
|
O5 |
C3 |
H12 |
109.479 |
|
O6 |
C2 |
H9 |
107.107 |
|
O6 |
C2 |
H10 |
109.479 |
|
O6 |
C3 |
H11 |
107.107 |
|
O6 |
C3 |
H12 |
109.479 |
|
H7 |
C1 |
H8 |
111.734 |
|
H9 |
C2 |
H10 |
111.735 |
|
H11 |
C3 |
H12 |
111.735 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.