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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
CID/3-21G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3673 |
0.1817 |
|
1.3449 |
-0.2462 |
0.1817 |
| C2 |
-1.1841 |
-0.6836 |
0.1817 |
|
-0.8856 |
-1.0417 |
0.1817 |
| C3 |
1.1841 |
-0.6836 |
0.1817 |
|
-0.4593 |
1.2878 |
0.1817 |
| O4 |
-1.1930 |
0.6888 |
-0.2621 |
|
0.4627 |
-1.2975 |
-0.2621 |
| O5 |
1.1930 |
0.6888 |
-0.2621 |
|
0.8923 |
1.0495 |
-0.2621 |
| O6 |
0.0000 |
-1.3775 |
-0.2621 |
|
-1.3550 |
0.2480 |
-0.2621 |
| H7 |
0.0000 |
2.3498 |
-0.2697 |
|
2.3114 |
-0.4230 |
-0.2697 |
| H8 |
0.0000 |
1.4302 |
1.2765 |
|
1.4069 |
-0.2575 |
1.2765 |
| H9 |
-2.0350 |
-1.1749 |
-0.2697 |
|
-1.5221 |
-1.7902 |
-0.2697 |
| H10 |
-1.2386 |
-0.7151 |
1.2765 |
|
-0.9264 |
-1.0896 |
1.2765 |
| H11 |
2.0350 |
-1.1749 |
-0.2697 |
|
-0.7893 |
2.2133 |
-0.2697 |
| H12 |
1.2386 |
-0.7151 |
1.2765 |
|
-0.4804 |
1.3471 |
1.2765 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3682 |
2.3682 |
1.4424 |
1.4424 |
2.7805 |
1.0812 |
1.0966 |
3.2875 |
2.6588 |
3.2875 |
2.6588 |
| C2 |
2.3682 |
| 2.3682 |
1.4424 |
2.7805 |
1.4424 |
3.2875 |
2.6588 |
1.0812 |
1.0966 |
3.2875 |
2.6588 |
| C3 |
2.3682 |
2.3682 |
| 2.7805 |
1.4424 |
1.4424 |
3.2875 |
2.6588 |
3.2875 |
2.6588 |
1.0812 |
1.0966 |
| O4 |
1.4424 |
1.4424 |
2.7805 |
| 2.3860 |
2.3860 |
2.0451 |
2.0833 |
2.0451 |
2.0833 |
3.7274 |
3.2017 |
| O5 |
1.4424 |
2.7805 |
1.4424 |
2.3860 |
| 2.3860 |
2.0451 |
2.0833 |
3.7274 |
3.2017 |
2.0451 |
2.0833 |
| O6 |
2.7805 |
1.4424 |
1.4424 |
2.3860 |
2.3860 |
| 3.7274 |
3.2017 |
2.0451 |
2.0833 |
2.0451 |
2.0833 |
| H7 |
1.0812 |
3.2875 |
3.2875 |
2.0451 |
2.0451 |
3.7274 |
| 1.7989 |
4.0700 |
3.6494 |
4.0700 |
3.6494 |
| H8 |
1.0966 |
2.6588 |
2.6588 |
2.0833 |
2.0833 |
3.2017 |
1.7989 |
| 3.6494 |
2.4772 |
3.6494 |
2.4772 |
| H9 |
3.2875 |
1.0812 |
3.2875 |
2.0451 |
3.7274 |
2.0451 |
4.0700 |
3.6494 |
| 1.7989 |
4.0700 |
3.6494 |
| H10 |
2.6588 |
1.0966 |
2.6588 |
2.0833 |
3.2017 |
2.0833 |
3.6494 |
2.4772 |
1.7989 |
| 3.6494 |
2.4772 |
| H11 |
3.2875 |
3.2875 |
1.0812 |
3.7274 |
2.0451 |
2.0451 |
4.0700 |
3.6494 |
4.0700 |
3.6494 |
| 1.7989 |
| H12 |
2.6588 |
2.6588 |
1.0966 |
3.2017 |
2.0833 |
2.0833 |
3.6494 |
2.4772 |
3.6494 |
2.4772 |
1.7989 |
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Maximum atom distance is 4.0700Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
110.352 |
|
C1 |
O5 |
C3 |
110.352 |
|
C2 |
O6 |
C3 |
110.352 |
|
O4 |
C1 |
O5 |
111.598 |
|
O4 |
C2 |
O6 |
111.598 |
|
O5 |
C3 |
O6 |
111.598 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.398 |
|
O4 |
C1 |
H8 |
109.524 |
|
O4 |
C2 |
H9 |
107.398 |
|
O4 |
C2 |
H10 |
109.524 |
|
O5 |
C1 |
H7 |
107.398 |
|
O5 |
C1 |
H8 |
109.524 |
|
O5 |
C3 |
H11 |
107.398 |
|
O5 |
C3 |
H12 |
109.524 |
|
O6 |
C2 |
H9 |
107.398 |
|
O6 |
C2 |
H10 |
109.524 |
|
O6 |
C3 |
H11 |
107.398 |
|
O6 |
C3 |
H12 |
109.524 |
|
H7 |
C1 |
H8 |
111.383 |
|
H9 |
C2 |
H10 |
111.383 |
|
H11 |
C3 |
H12 |
111.383 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.