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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
MP2/CEP-31G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4005 |
0.1943 |
|
1.4005 |
0.0000 |
-0.1943 |
| C2 |
-1.2129 |
-0.7003 |
0.1943 |
|
-0.7003 |
1.2129 |
-0.1943 |
| C3 |
1.2129 |
-0.7003 |
0.1943 |
|
-0.7003 |
-1.2129 |
-0.1943 |
| O4 |
-1.2235 |
0.7064 |
-0.2761 |
|
0.7064 |
1.2235 |
0.2761 |
| O5 |
1.2235 |
0.7064 |
-0.2761 |
|
0.7064 |
-1.2235 |
0.2761 |
| O6 |
0.0000 |
-1.4128 |
-0.2761 |
|
-1.4128 |
-0.0000 |
0.2761 |
| H7 |
0.0000 |
2.3964 |
-0.2669 |
|
2.3964 |
-0.0000 |
0.2669 |
| H8 |
0.0000 |
1.4263 |
1.3102 |
|
1.4263 |
0.0000 |
-1.3102 |
| H9 |
-2.0753 |
-1.1982 |
-0.2669 |
|
-1.1982 |
2.0753 |
0.2669 |
| H10 |
-1.2352 |
-0.7132 |
1.3102 |
|
-0.7132 |
1.2352 |
-1.3102 |
| H11 |
2.0753 |
-1.1982 |
-0.2669 |
|
-1.1982 |
-2.0753 |
0.2669 |
| H12 |
1.2352 |
-0.7132 |
1.3102 |
|
-0.7132 |
-1.2352 |
-1.3102 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.4258 |
2.4258 |
1.4833 |
1.4833 |
2.8524 |
1.0975 |
1.1161 |
3.3576 |
2.6905 |
3.3576 |
2.6905 |
| C2 |
2.4258 |
| 2.4258 |
1.4833 |
2.8524 |
1.4833 |
3.3576 |
2.6905 |
1.0975 |
1.1161 |
3.3576 |
2.6905 |
| C3 |
2.4258 |
2.4258 |
| 2.8524 |
1.4833 |
1.4833 |
3.3576 |
2.6905 |
3.3576 |
2.6905 |
1.0975 |
1.1161 |
| O4 |
1.4833 |
1.4833 |
2.8524 |
| 2.4470 |
2.4470 |
2.0864 |
2.1288 |
2.0864 |
2.1288 |
3.8092 |
3.2522 |
| O5 |
1.4833 |
2.8524 |
1.4833 |
2.4470 |
| 2.4470 |
2.0864 |
2.1288 |
3.8092 |
3.2522 |
2.0864 |
2.1288 |
| O6 |
2.8524 |
1.4833 |
1.4833 |
2.4470 |
2.4470 |
| 3.8092 |
3.2522 |
2.0864 |
2.1288 |
2.0864 |
2.1288 |
| H7 |
1.0975 |
3.3576 |
3.3576 |
2.0864 |
2.0864 |
3.8092 |
| 1.8515 |
4.1507 |
3.6990 |
4.1507 |
3.6990 |
| H8 |
1.1161 |
2.6905 |
2.6905 |
2.1288 |
2.1288 |
3.2522 |
1.8515 |
| 3.6990 |
2.4705 |
3.6990 |
2.4705 |
| H9 |
3.3576 |
1.0975 |
3.3576 |
2.0864 |
3.8092 |
2.0864 |
4.1507 |
3.6990 |
| 1.8515 |
4.1507 |
3.6990 |
| H10 |
2.6905 |
1.1161 |
2.6905 |
2.1288 |
3.2522 |
2.1288 |
3.6990 |
2.4705 |
1.8515 |
| 3.6990 |
2.4705 |
| H11 |
3.3576 |
3.3576 |
1.0975 |
3.8092 |
2.0864 |
2.0864 |
4.1507 |
3.6990 |
4.1507 |
3.6990 |
| 1.8515 |
| H12 |
2.6905 |
2.6905 |
1.1161 |
3.2522 |
2.1288 |
2.1288 |
3.6990 |
2.4705 |
3.6990 |
2.4705 |
1.8515 |
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Maximum atom distance is 4.1507Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.712 |
|
C1 |
O5 |
C3 |
109.712 |
|
C2 |
O6 |
C3 |
109.712 |
|
O4 |
C1 |
O5 |
111.150 |
|
O4 |
C2 |
O6 |
111.150 |
|
O5 |
C3 |
O6 |
111.150 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
106.939 |
|
O4 |
C1 |
H8 |
109.141 |
|
O4 |
C2 |
H9 |
106.939 |
|
O4 |
C2 |
H10 |
109.142 |
|
O5 |
C1 |
H7 |
106.939 |
|
O5 |
C1 |
H8 |
109.141 |
|
O5 |
C3 |
H11 |
106.939 |
|
O5 |
C3 |
H12 |
109.142 |
|
O6 |
C2 |
H9 |
106.939 |
|
O6 |
C2 |
H10 |
109.142 |
|
O6 |
C3 |
H11 |
106.939 |
|
O6 |
C3 |
H12 |
109.142 |
|
H7 |
C1 |
H8 |
113.526 |
|
H9 |
C2 |
H10 |
113.526 |
|
H11 |
C3 |
H12 |
113.526 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.