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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
MP2/CEP-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.3354 |
0.1744 |
|
1.3354 |
0.0000 |
-0.1744 |
C2 |
-1.1565 |
-0.6677 |
0.1744 |
|
-0.6677 |
-1.1565 |
-0.1744 |
C3 |
1.1565 |
-0.6677 |
0.1744 |
|
-0.6677 |
1.1565 |
-0.1744 |
O4 |
-1.1797 |
0.6811 |
-0.2892 |
|
0.6811 |
-1.1797 |
0.2892 |
O5 |
1.1797 |
0.6811 |
-0.2892 |
|
0.6811 |
1.1797 |
0.2892 |
O6 |
0.0000 |
-1.3622 |
-0.2892 |
|
-1.3622 |
-0.0000 |
0.2892 |
H7 |
0.0000 |
2.3472 |
-0.2498 |
|
2.3472 |
-0.0000 |
0.2498 |
H8 |
0.0000 |
1.3528 |
1.2876 |
|
1.3528 |
0.0000 |
-1.2876 |
H9 |
-2.0327 |
-1.1736 |
-0.2498 |
|
-1.1736 |
-2.0327 |
0.2498 |
H10 |
-1.1716 |
-0.6764 |
1.2876 |
|
-0.6764 |
-1.1716 |
-1.2876 |
H11 |
2.0327 |
-1.1736 |
-0.2498 |
|
-1.1736 |
2.0327 |
0.2498 |
H12 |
1.1716 |
-0.6764 |
1.2876 |
|
-0.6764 |
1.1716 |
-1.2876 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 2.3131 |
2.3131 |
1.4264 |
1.4264 |
2.7371 |
1.0970 |
1.1134 |
3.2568 |
2.5806 |
3.2568 |
2.5806 |
C2 |
2.3131 |
| 2.3131 |
1.4264 |
2.7371 |
1.4264 |
3.2568 |
2.5806 |
1.0970 |
1.1134 |
3.2568 |
2.5806 |
C3 |
2.3131 |
2.3131 |
| 2.7371 |
1.4264 |
1.4264 |
3.2568 |
2.5806 |
3.2568 |
2.5806 |
1.0970 |
1.1134 |
O4 |
1.4264 |
1.4264 |
2.7371 |
| 2.3593 |
2.3593 |
2.0418 |
2.0807 |
2.0418 |
2.0807 |
3.7095 |
3.1397 |
O5 |
1.4264 |
2.7371 |
1.4264 |
2.3593 |
| 2.3593 |
2.0418 |
2.0807 |
3.7095 |
3.1397 |
2.0418 |
2.0807 |
O6 |
2.7371 |
1.4264 |
1.4264 |
2.3593 |
2.3593 |
| 3.7095 |
3.1397 |
2.0418 |
2.0807 |
2.0418 |
2.0807 |
H7 |
1.0970 |
3.2568 |
3.2568 |
2.0418 |
2.0418 |
3.7095 |
| 1.8310 |
4.0654 |
3.5886 |
4.0654 |
3.5886 |
H8 |
1.1134 |
2.5806 |
2.5806 |
2.0807 |
2.0807 |
3.1397 |
1.8310 |
| 3.5886 |
2.3431 |
3.5886 |
2.3431 |
H9 |
3.2568 |
1.0970 |
3.2568 |
2.0418 |
3.7095 |
2.0418 |
4.0654 |
3.5886 |
| 1.8310 |
4.0654 |
3.5886 |
H10 |
2.5806 |
1.1134 |
2.5806 |
2.0807 |
3.1397 |
2.0807 |
3.5886 |
2.3431 |
1.8310 |
| 3.5886 |
2.3431 |
H11 |
3.2568 |
3.2568 |
1.0970 |
3.7095 |
2.0418 |
2.0418 |
4.0654 |
3.5886 |
4.0654 |
3.5886 |
| 1.8310 |
H12 |
2.5806 |
2.5806 |
1.1134 |
3.1397 |
2.0807 |
2.0807 |
3.5886 |
2.3431 |
3.5886 |
2.3431 |
1.8310 |
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Maximum atom distance is 4.0654Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
C2 |
108.344 |
|
C1 |
O5 |
C3 |
108.344 |
C2 |
O6 |
C3 |
108.345 |
|
O4 |
C1 |
O5 |
111.582 |
O4 |
C2 |
O6 |
111.582 |
|
O5 |
C3 |
O6 |
111.582 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O4 |
C1 |
H7 |
107.301 |
|
O4 |
C1 |
H8 |
109.398 |
O4 |
C2 |
H9 |
107.301 |
|
O4 |
C2 |
H10 |
109.398 |
O5 |
C1 |
H7 |
107.301 |
|
O5 |
C1 |
H8 |
109.398 |
O5 |
C3 |
H11 |
107.301 |
|
O5 |
C3 |
H12 |
109.398 |
O6 |
C2 |
H9 |
107.301 |
|
O6 |
C2 |
H10 |
109.398 |
O6 |
C3 |
H11 |
107.301 |
|
O6 |
C3 |
H12 |
109.398 |
H7 |
C1 |
H8 |
111.853 |
|
H9 |
C2 |
H10 |
111.853 |
H11 |
C3 |
H12 |
111.853 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.