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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
QCISD/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3242 |
0.1821 |
|
0.0000 |
-1.3242 |
-0.1821 |
| C2 |
-1.1468 |
-0.6621 |
0.1821 |
|
-1.1468 |
0.6621 |
-0.1821 |
| C3 |
1.1468 |
-0.6621 |
0.1821 |
|
1.1468 |
0.6621 |
-0.1821 |
| O4 |
-1.1655 |
0.6729 |
-0.2688 |
|
-1.1655 |
-0.6729 |
0.2688 |
| O5 |
1.1655 |
0.6729 |
-0.2688 |
|
1.1655 |
-0.6729 |
0.2688 |
| O6 |
0.0000 |
-1.3458 |
-0.2688 |
|
-0.0000 |
1.3458 |
0.2688 |
| H7 |
0.0000 |
2.3386 |
-0.2391 |
|
0.0000 |
-2.3386 |
0.2391 |
| H8 |
0.0000 |
1.3627 |
1.2968 |
|
0.0000 |
-1.3627 |
-1.2968 |
| H9 |
-2.0253 |
-1.1693 |
-0.2391 |
|
-2.0253 |
1.1693 |
0.2391 |
| H10 |
-1.1801 |
-0.6813 |
1.2968 |
|
-1.1801 |
0.6813 |
-1.2968 |
| H11 |
2.0253 |
-1.1693 |
-0.2391 |
|
2.0253 |
1.1693 |
0.2391 |
| H12 |
1.1801 |
-0.6813 |
1.2968 |
|
1.1801 |
0.6813 |
-1.2968 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2936 |
2.2936 |
1.4092 |
1.4092 |
2.7078 |
1.0984 |
1.1153 |
3.2398 |
2.5802 |
3.2398 |
2.5802 |
| C2 |
2.2936 |
| 2.2936 |
1.4092 |
2.7078 |
1.4092 |
3.2398 |
2.5802 |
1.0984 |
1.1153 |
3.2398 |
2.5802 |
| C3 |
2.2936 |
2.2936 |
| 2.7078 |
1.4092 |
1.4092 |
3.2398 |
2.5802 |
3.2398 |
2.5802 |
1.0984 |
1.1153 |
| O4 |
1.4092 |
1.4092 |
2.7078 |
| 2.3310 |
2.3310 |
2.0332 |
2.0701 |
2.0332 |
2.0701 |
3.6845 |
3.1284 |
| O5 |
1.4092 |
2.7078 |
1.4092 |
2.3310 |
| 2.3310 |
2.0332 |
2.0701 |
3.6845 |
3.1284 |
2.0332 |
2.0701 |
| O6 |
2.7078 |
1.4092 |
1.4092 |
2.3310 |
2.3310 |
| 3.6845 |
3.1284 |
2.0332 |
2.0701 |
2.0332 |
2.0701 |
| H7 |
1.0984 |
3.2398 |
3.2398 |
2.0332 |
2.0332 |
3.6845 |
| 1.8197 |
4.0505 |
3.5877 |
4.0505 |
3.5877 |
| H8 |
1.1153 |
2.5802 |
2.5802 |
2.0701 |
2.0701 |
3.1284 |
1.8197 |
| 3.5877 |
2.3602 |
3.5877 |
2.3602 |
| H9 |
3.2398 |
1.0984 |
3.2398 |
2.0332 |
3.6845 |
2.0332 |
4.0505 |
3.5877 |
| 1.8197 |
4.0505 |
3.5877 |
| H10 |
2.5802 |
1.1153 |
2.5802 |
2.0701 |
3.1284 |
2.0701 |
3.5877 |
2.3602 |
1.8197 |
| 3.5877 |
2.3602 |
| H11 |
3.2398 |
3.2398 |
1.0984 |
3.6845 |
2.0332 |
2.0332 |
4.0505 |
3.5877 |
4.0505 |
3.5877 |
| 1.8197 |
| H12 |
2.5802 |
2.5802 |
1.1153 |
3.1284 |
2.0701 |
2.0701 |
3.5877 |
2.3602 |
3.5877 |
2.3602 |
1.8197 |
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Maximum atom distance is 4.0505Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.932 |
|
C1 |
O5 |
C3 |
108.932 |
|
C2 |
O6 |
C3 |
108.932 |
|
O4 |
C1 |
O5 |
111.595 |
|
O4 |
C2 |
O6 |
111.595 |
|
O5 |
C3 |
O6 |
111.595 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.706 |
|
O4 |
C1 |
H8 |
109.617 |
|
O4 |
C2 |
H9 |
107.706 |
|
O4 |
C2 |
H10 |
109.617 |
|
O5 |
C1 |
H7 |
107.706 |
|
O5 |
C1 |
H8 |
109.617 |
|
O5 |
C3 |
H11 |
107.706 |
|
O5 |
C3 |
H12 |
109.617 |
|
O6 |
C2 |
H9 |
107.706 |
|
O6 |
C2 |
H10 |
109.617 |
|
O6 |
C3 |
H11 |
107.706 |
|
O6 |
C3 |
H12 |
109.617 |
|
H7 |
C1 |
H8 |
110.571 |
|
H9 |
C2 |
H10 |
110.571 |
|
H11 |
C3 |
H12 |
110.571 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.