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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
TPSSh/aug-cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3289 |
0.1841 |
|
1.3289 |
0.0000 |
-0.1841 |
| C2 |
-1.1509 |
-0.6644 |
0.1841 |
|
-0.6644 |
1.1509 |
-0.1841 |
| C3 |
1.1509 |
-0.6644 |
0.1841 |
|
-0.6644 |
-1.1509 |
-0.1841 |
| O4 |
-1.1664 |
0.6734 |
-0.2694 |
|
0.6734 |
1.1664 |
0.2694 |
| O5 |
1.1664 |
0.6734 |
-0.2694 |
|
0.6734 |
-1.1664 |
0.2694 |
| O6 |
0.0000 |
-1.3468 |
-0.2694 |
|
-1.3468 |
-0.0000 |
0.2694 |
| H7 |
0.0000 |
2.3305 |
-0.2363 |
|
2.3305 |
-0.0000 |
0.2363 |
| H8 |
0.0000 |
1.3539 |
1.2868 |
|
1.3539 |
0.0000 |
-1.2868 |
| H9 |
-2.0183 |
-1.1653 |
-0.2363 |
|
-1.1653 |
2.0183 |
0.2363 |
| H10 |
-1.1725 |
-0.6770 |
1.2868 |
|
-0.6770 |
1.1725 |
-1.2868 |
| H11 |
2.0183 |
-1.1653 |
-0.2363 |
|
-1.1653 |
-2.0183 |
0.2363 |
| H12 |
1.1725 |
-0.6770 |
1.2868 |
|
-0.6770 |
-1.1725 |
-1.2868 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3017 |
2.3017 |
1.4127 |
1.4127 |
2.7139 |
1.0862 |
1.1029 |
3.2359 |
2.5718 |
3.2359 |
2.5718 |
| C2 |
2.3017 |
| 2.3017 |
1.4127 |
2.7139 |
1.4127 |
3.2359 |
2.5718 |
1.0863 |
1.1029 |
3.2359 |
2.5718 |
| C3 |
2.3017 |
2.3017 |
| 2.7139 |
1.4127 |
1.4127 |
3.2359 |
2.5718 |
3.2359 |
2.5718 |
1.0863 |
1.1029 |
| O4 |
1.4127 |
1.4127 |
2.7139 |
| 2.3328 |
2.3328 |
2.0267 |
2.0604 |
2.0267 |
2.0604 |
3.6775 |
3.1170 |
| O5 |
1.4127 |
2.7139 |
1.4127 |
2.3328 |
| 2.3328 |
2.0267 |
2.0604 |
3.6775 |
3.1170 |
2.0267 |
2.0604 |
| O6 |
2.7139 |
1.4127 |
1.4127 |
2.3328 |
2.3328 |
| 3.6775 |
3.1170 |
2.0267 |
2.0604 |
2.0267 |
2.0604 |
| H7 |
1.0862 |
3.2359 |
3.2359 |
2.0267 |
2.0267 |
3.6775 |
| 1.8092 |
4.0365 |
3.5692 |
4.0365 |
3.5692 |
| H8 |
1.1029 |
2.5718 |
2.5718 |
2.0604 |
2.0604 |
3.1170 |
1.8092 |
| 3.5692 |
2.3451 |
3.5692 |
2.3451 |
| H9 |
3.2359 |
1.0863 |
3.2359 |
2.0267 |
3.6775 |
2.0267 |
4.0365 |
3.5692 |
| 1.8092 |
4.0365 |
3.5692 |
| H10 |
2.5718 |
1.1029 |
2.5718 |
2.0604 |
3.1170 |
2.0604 |
3.5692 |
2.3451 |
1.8092 |
| 3.5692 |
2.3451 |
| H11 |
3.2359 |
3.2359 |
1.0863 |
3.6775 |
2.0267 |
2.0267 |
4.0365 |
3.5692 |
4.0365 |
3.5692 |
| 1.8092 |
| H12 |
2.5718 |
2.5718 |
1.1029 |
3.1170 |
2.0604 |
2.0604 |
3.5692 |
2.3451 |
3.5692 |
2.3451 |
1.8092 |
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Maximum atom distance is 4.0365Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.102 |
|
C1 |
O5 |
C3 |
109.102 |
|
C2 |
O6 |
C3 |
109.101 |
|
O4 |
C1 |
O5 |
111.305 |
|
O4 |
C2 |
O6 |
111.305 |
|
O5 |
C3 |
O6 |
111.305 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.673 |
|
O4 |
C1 |
H8 |
109.359 |
|
O4 |
C2 |
H9 |
107.673 |
|
O4 |
C2 |
H10 |
109.359 |
|
O5 |
C1 |
H7 |
107.673 |
|
O5 |
C1 |
H8 |
109.359 |
|
O5 |
C3 |
H11 |
107.673 |
|
O5 |
C3 |
H12 |
109.359 |
|
O6 |
C2 |
H9 |
107.673 |
|
O6 |
C2 |
H10 |
109.359 |
|
O6 |
C3 |
H11 |
107.673 |
|
O6 |
C3 |
H12 |
109.359 |
|
H7 |
C1 |
H8 |
111.468 |
|
H9 |
C2 |
H10 |
111.468 |
|
H11 |
C3 |
H12 |
111.468 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.