|
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
MP3=FULL/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3249 |
0.1816 |
|
0.0000 |
-1.3249 |
-0.1816 |
| C2 |
-1.1474 |
-0.6624 |
0.1816 |
|
-1.1474 |
0.6624 |
-0.1816 |
| C3 |
1.1474 |
-0.6624 |
0.1816 |
|
1.1474 |
0.6624 |
-0.1816 |
| O4 |
-1.1619 |
0.6708 |
-0.2661 |
|
-1.1619 |
-0.6708 |
0.2661 |
| O5 |
1.1619 |
0.6708 |
-0.2661 |
|
1.1619 |
-0.6708 |
0.2661 |
| O6 |
0.0000 |
-1.3416 |
-0.2661 |
|
-0.0000 |
1.3416 |
0.2661 |
| H7 |
0.0000 |
2.3222 |
-0.2394 |
|
0.0000 |
-2.3222 |
0.2394 |
| H8 |
0.0000 |
1.3662 |
1.2792 |
|
0.0000 |
-1.3662 |
-1.2792 |
| H9 |
-2.0111 |
-1.1611 |
-0.2394 |
|
-2.0111 |
1.1611 |
0.2394 |
| H10 |
-1.1831 |
-0.6831 |
1.2792 |
|
-1.1831 |
0.6831 |
-1.2792 |
| H11 |
2.0111 |
-1.1611 |
-0.2394 |
|
2.0111 |
1.1611 |
0.2394 |
| H12 |
1.1831 |
-0.6831 |
1.2792 |
|
1.1831 |
0.6831 |
-1.2792 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2947 |
2.2947 |
1.4065 |
1.4065 |
2.7038 |
1.0826 |
1.0984 |
3.2252 |
2.5761 |
3.2252 |
2.5761 |
| C2 |
2.2947 |
| 2.2947 |
1.4065 |
2.7038 |
1.4065 |
3.2252 |
2.5761 |
1.0826 |
1.0984 |
3.2252 |
2.5761 |
| C3 |
2.2947 |
2.2947 |
| 2.7038 |
1.4065 |
1.4065 |
3.2252 |
2.5761 |
3.2252 |
2.5761 |
1.0826 |
1.0984 |
| O4 |
1.4065 |
1.4065 |
2.7038 |
| 2.3237 |
2.3237 |
2.0193 |
2.0546 |
2.0194 |
2.0546 |
3.6639 |
3.1177 |
| O5 |
1.4065 |
2.7038 |
1.4065 |
2.3237 |
| 2.3237 |
2.0193 |
2.0546 |
3.6639 |
3.1177 |
2.0194 |
2.0546 |
| O6 |
2.7038 |
1.4065 |
1.4065 |
2.3237 |
2.3237 |
| 3.6639 |
3.1177 |
2.0194 |
2.0546 |
2.0194 |
2.0546 |
| H7 |
1.0826 |
3.2252 |
3.2252 |
2.0193 |
2.0193 |
3.6639 |
| 1.7945 |
4.0222 |
3.5690 |
4.0222 |
3.5690 |
| H8 |
1.0984 |
2.5761 |
2.5761 |
2.0546 |
2.0546 |
3.1177 |
1.7945 |
| 3.5690 |
2.3662 |
3.5690 |
2.3662 |
| H9 |
3.2252 |
1.0826 |
3.2252 |
2.0194 |
3.6639 |
2.0194 |
4.0222 |
3.5690 |
| 1.7945 |
4.0222 |
3.5690 |
| H10 |
2.5761 |
1.0984 |
2.5761 |
2.0546 |
3.1177 |
2.0546 |
3.5690 |
2.3662 |
1.7945 |
| 3.5690 |
2.3662 |
| H11 |
3.2252 |
3.2252 |
1.0826 |
3.6639 |
2.0194 |
2.0194 |
4.0222 |
3.5690 |
4.0222 |
3.5690 |
| 1.7945 |
| H12 |
2.5761 |
2.5761 |
1.0984 |
3.1177 |
2.0546 |
2.0546 |
3.5690 |
2.3662 |
3.5690 |
2.3662 |
1.7945 |
|
Maximum atom distance is 4.0222Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.330 |
|
C1 |
O5 |
C3 |
109.330 |
|
C2 |
O6 |
C3 |
109.330 |
|
O4 |
C1 |
O5 |
111.396 |
|
O4 |
C2 |
O6 |
111.396 |
|
O5 |
C3 |
O6 |
111.396 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.737 |
|
O4 |
C1 |
H8 |
109.607 |
|
O4 |
C2 |
H9 |
107.737 |
|
O4 |
C2 |
H10 |
109.607 |
|
O5 |
C1 |
H7 |
107.737 |
|
O5 |
C1 |
H8 |
109.607 |
|
O5 |
C3 |
H11 |
107.737 |
|
O5 |
C3 |
H12 |
109.607 |
|
O6 |
C2 |
H9 |
107.737 |
|
O6 |
C2 |
H10 |
109.607 |
|
O6 |
C3 |
H11 |
107.737 |
|
O6 |
C3 |
H12 |
109.607 |
|
H7 |
C1 |
H8 |
110.732 |
|
H9 |
C2 |
H10 |
110.732 |
|
H11 |
C3 |
H12 |
110.732 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.