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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
HSEh1PBE/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 |
1.3214 |
0.1785 |
|
0.5016 |
1.2225 |
0.1785 |
| C2 |
-1.1444 |
-0.6607 |
0.1785 |
|
-1.3095 |
-0.1769 |
0.1785 |
| C3 |
1.1444 |
-0.6607 |
0.1785 |
|
0.8080 |
-1.0456 |
0.1785 |
| O4 |
-1.1573 |
0.6682 |
-0.2634 |
|
-0.8171 |
1.0574 |
-0.2634 |
| O5 |
1.1573 |
0.6682 |
-0.2634 |
|
1.3243 |
0.1789 |
-0.2634 |
| O6 |
0.0000 |
-1.3363 |
-0.2634 |
|
-0.5072 |
-1.2363 |
-0.2634 |
| H7 |
0.0000 |
2.3223 |
-0.2451 |
|
0.8814 |
2.1485 |
-0.2451 |
| H8 |
0.0000 |
1.3631 |
1.2814 |
|
0.5174 |
1.2611 |
1.2814 |
| H9 |
-2.0112 |
-1.1611 |
-0.2451 |
|
-2.3014 |
-0.3109 |
-0.2451 |
| H10 |
-1.1805 |
-0.6816 |
1.2814 |
|
-1.3509 |
-0.1825 |
1.2814 |
| H11 |
2.0112 |
-1.1611 |
-0.2451 |
|
1.4199 |
-1.8376 |
-0.2451 |
| H12 |
1.1805 |
-0.6816 |
1.2814 |
|
0.8335 |
-1.0786 |
1.2814 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2888 |
2.2888 |
1.4005 |
1.4005 |
2.6942 |
1.0868 |
1.1037 |
3.2229 |
2.5733 |
3.2229 |
2.5733 |
| C2 |
2.2888 |
| 2.2888 |
1.4005 |
2.6942 |
1.4005 |
3.2229 |
2.5733 |
1.0868 |
1.1037 |
3.2229 |
2.5733 |
| C3 |
2.2888 |
2.2888 |
| 2.6942 |
1.4005 |
1.4005 |
3.2229 |
2.5733 |
3.2229 |
2.5733 |
1.0868 |
1.1037 |
| O4 |
1.4005 |
1.4005 |
2.6942 |
| 2.3146 |
2.3146 |
2.0189 |
2.0515 |
2.0189 |
2.0515 |
3.6587 |
3.1102 |
| O5 |
1.4005 |
2.6942 |
1.4005 |
2.3146 |
| 2.3146 |
2.0189 |
2.0515 |
3.6587 |
3.1102 |
2.0189 |
2.0515 |
| O6 |
2.6942 |
1.4005 |
1.4005 |
2.3146 |
2.3146 |
| 3.6587 |
3.1102 |
2.0189 |
2.0515 |
2.0189 |
2.0515 |
| H7 |
1.0868 |
3.2229 |
3.2229 |
2.0189 |
2.0189 |
3.6587 |
| 1.8028 |
4.0223 |
3.5703 |
4.0223 |
3.5703 |
| H8 |
1.1037 |
2.5733 |
2.5733 |
2.0515 |
2.0515 |
3.1102 |
1.8028 |
| 3.5703 |
2.3610 |
3.5703 |
2.3610 |
| H9 |
3.2229 |
1.0868 |
3.2229 |
2.0189 |
3.6587 |
2.0189 |
4.0223 |
3.5703 |
| 1.8028 |
4.0223 |
3.5703 |
| H10 |
2.5733 |
1.1037 |
2.5733 |
2.0515 |
3.1102 |
2.0515 |
3.5703 |
2.3610 |
1.8028 |
| 3.5703 |
2.3610 |
| H11 |
3.2229 |
3.2229 |
1.0868 |
3.6587 |
2.0189 |
2.0189 |
4.0223 |
3.5703 |
4.0223 |
3.5703 |
| 1.8028 |
| H12 |
2.5733 |
2.5733 |
1.1037 |
3.1102 |
2.0515 |
2.0515 |
3.5703 |
2.3610 |
3.5703 |
2.3610 |
1.8028 |
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Maximum atom distance is 4.0223Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.596 |
|
C1 |
O5 |
C3 |
109.596 |
|
C2 |
O6 |
C3 |
109.596 |
|
O4 |
C1 |
O5 |
111.451 |
|
O4 |
C2 |
O6 |
111.451 |
|
O5 |
C3 |
O6 |
111.451 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.852 |
|
O4 |
C1 |
H8 |
109.449 |
|
O4 |
C2 |
H9 |
107.852 |
|
O4 |
C2 |
H10 |
109.449 |
|
O5 |
C1 |
H7 |
107.852 |
|
O5 |
C1 |
H8 |
109.449 |
|
O5 |
C3 |
H11 |
107.852 |
|
O5 |
C3 |
H12 |
109.449 |
|
O6 |
C2 |
H9 |
107.852 |
|
O6 |
C2 |
H10 |
109.449 |
|
O6 |
C3 |
H11 |
107.852 |
|
O6 |
C3 |
H12 |
109.449 |
|
H7 |
C1 |
H8 |
110.774 |
|
H9 |
C2 |
H10 |
110.774 |
|
H11 |
C3 |
H12 |
110.774 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.