|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
CCSD(T)=FULL/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3239 |
0.1835 |
|
1.3049 |
-0.2235 |
0.1835 |
| C2 |
-1.1466 |
-0.6620 |
0.1835 |
|
-0.8460 |
-1.0184 |
0.1835 |
| C3 |
1.1466 |
-0.6620 |
0.1835 |
|
-0.4589 |
1.2419 |
0.1835 |
| O4 |
-1.1682 |
0.6745 |
-0.2709 |
|
0.4676 |
-1.2653 |
-0.2709 |
| O5 |
1.1682 |
0.6745 |
-0.2709 |
|
0.8620 |
1.0376 |
-0.2709 |
| O6 |
0.0000 |
-1.3489 |
-0.2709 |
|
-1.3296 |
0.2277 |
-0.2709 |
| H7 |
0.0000 |
2.3407 |
-0.2335 |
|
2.3071 |
-0.3951 |
-0.2335 |
| H8 |
0.0000 |
1.3564 |
1.2994 |
|
1.3369 |
-0.2289 |
1.2994 |
| H9 |
-2.0271 |
-1.1703 |
-0.2335 |
|
-1.4957 |
-1.8004 |
-0.2335 |
| H10 |
-1.1746 |
-0.6782 |
1.2994 |
|
-0.8667 |
-1.0433 |
1.2994 |
| H11 |
2.0271 |
-1.1703 |
-0.2335 |
|
-0.8114 |
2.1955 |
-0.2335 |
| H12 |
1.1746 |
-0.6782 |
1.2994 |
|
-0.4702 |
1.2722 |
1.2994 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2931 |
2.2931 |
1.4117 |
1.4117 |
2.7112 |
1.0989 |
1.1164 |
3.2410 |
2.5756 |
3.2410 |
2.5756 |
| C2 |
2.2931 |
| 2.2931 |
1.4117 |
2.7112 |
1.4117 |
3.2410 |
2.5756 |
1.0989 |
1.1164 |
3.2410 |
2.5756 |
| C3 |
2.2931 |
2.2931 |
| 2.7112 |
1.4117 |
1.4117 |
3.2410 |
2.5756 |
3.2410 |
2.5756 |
1.0989 |
1.1164 |
| O4 |
1.4117 |
1.4117 |
2.7112 |
| 2.3364 |
2.3364 |
2.0353 |
2.0726 |
2.0353 |
2.0726 |
3.6898 |
3.1280 |
| O5 |
1.4117 |
2.7112 |
1.4117 |
2.3364 |
| 2.3364 |
2.0353 |
2.0726 |
3.6898 |
3.1280 |
2.0353 |
2.0726 |
| O6 |
2.7112 |
1.4117 |
1.4117 |
2.3364 |
2.3364 |
| 3.6898 |
3.1280 |
2.0353 |
2.0726 |
2.0353 |
2.0726 |
| H7 |
1.0989 |
3.2410 |
3.2410 |
2.0353 |
2.0353 |
3.6898 |
| 1.8217 |
4.0541 |
3.5837 |
4.0541 |
3.5837 |
| H8 |
1.1164 |
2.5756 |
2.5756 |
2.0726 |
2.0726 |
3.1280 |
1.8217 |
| 3.5837 |
2.3493 |
3.5837 |
2.3493 |
| H9 |
3.2410 |
1.0989 |
3.2410 |
2.0353 |
3.6898 |
2.0353 |
4.0541 |
3.5837 |
| 1.8217 |
4.0541 |
3.5837 |
| H10 |
2.5756 |
1.1164 |
2.5756 |
2.0726 |
3.1280 |
2.0726 |
3.5837 |
2.3493 |
1.8217 |
| 3.5837 |
2.3493 |
| H11 |
3.2410 |
3.2410 |
1.0989 |
3.6898 |
2.0353 |
2.0353 |
4.0541 |
3.5837 |
4.0541 |
3.5837 |
| 1.8217 |
| H12 |
2.5756 |
2.5756 |
1.1164 |
3.1280 |
2.0726 |
2.0726 |
3.5837 |
2.3493 |
3.5837 |
2.3493 |
1.8217 |
|
Maximum atom distance is 4.0541Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.619 |
|
C1 |
O5 |
C3 |
108.619 |
|
C2 |
O6 |
C3 |
108.619 |
|
O4 |
C1 |
O5 |
111.684 |
|
O4 |
C2 |
O6 |
111.684 |
|
O5 |
C3 |
O6 |
111.684 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.671 |
|
O4 |
C1 |
H8 |
109.577 |
|
O4 |
C2 |
H9 |
107.671 |
|
O4 |
C2 |
H10 |
109.577 |
|
O5 |
C1 |
H7 |
107.671 |
|
O5 |
C1 |
H8 |
109.577 |
|
O5 |
C3 |
H11 |
107.671 |
|
O5 |
C3 |
H12 |
109.577 |
|
O6 |
C2 |
H9 |
107.671 |
|
O6 |
C2 |
H10 |
109.577 |
|
O6 |
C3 |
H11 |
107.671 |
|
O6 |
C3 |
H12 |
109.577 |
|
H7 |
C1 |
H8 |
110.635 |
|
H9 |
C2 |
H10 |
110.635 |
|
H11 |
C3 |
H12 |
110.635 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.