|
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
MP2=FULL/STO-3G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3456 |
0.2030 |
|
1.3456 |
0.0000 |
-0.2030 |
| C2 |
-1.1653 |
-0.6728 |
0.2030 |
|
-0.6728 |
1.1653 |
-0.2030 |
| C3 |
1.1653 |
-0.6728 |
0.2030 |
|
-0.6728 |
-1.1653 |
-0.2030 |
| O4 |
-1.2182 |
0.7033 |
-0.2952 |
|
0.7033 |
1.2182 |
0.2952 |
| O5 |
1.2182 |
0.7033 |
-0.2952 |
|
0.7033 |
-1.2182 |
0.2952 |
| O6 |
0.0000 |
-1.4066 |
-0.2952 |
|
-1.4066 |
-0.0000 |
0.2952 |
| H7 |
0.0000 |
2.3904 |
-0.1855 |
|
2.3904 |
-0.0000 |
0.1855 |
| H8 |
0.0000 |
1.3666 |
1.3285 |
|
1.3666 |
0.0000 |
-1.3285 |
| H9 |
-2.0702 |
-1.1952 |
-0.1855 |
|
-1.1952 |
2.0702 |
0.1855 |
| H10 |
-1.1835 |
-0.6833 |
1.3285 |
|
-0.6833 |
1.1835 |
-1.3285 |
| H11 |
2.0702 |
-1.1952 |
-0.1855 |
|
-1.1952 |
-2.0702 |
0.1855 |
| H12 |
1.1835 |
-0.6833 |
1.3285 |
|
-0.6833 |
-1.1835 |
-1.3285 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3306 |
2.3306 |
1.4645 |
1.4645 |
2.7969 |
1.1148 |
1.1257 |
3.3003 |
2.6046 |
3.3003 |
2.6046 |
| C2 |
2.3306 |
| 2.3306 |
1.4645 |
2.7969 |
1.4645 |
3.3003 |
2.6046 |
1.1148 |
1.1257 |
3.3003 |
2.6046 |
| C3 |
2.3306 |
2.3306 |
| 2.7969 |
1.4645 |
1.4645 |
3.3003 |
2.6046 |
3.3003 |
2.6046 |
1.1148 |
1.1257 |
| O4 |
1.4645 |
1.4645 |
2.7969 |
| 2.4363 |
2.4363 |
2.0838 |
2.1355 |
2.0838 |
2.1355 |
3.7987 |
3.2136 |
| O5 |
1.4645 |
2.7969 |
1.4645 |
2.4363 |
| 2.4363 |
2.0838 |
2.1355 |
3.7987 |
3.2136 |
2.0838 |
2.1355 |
| O6 |
2.7969 |
1.4645 |
1.4645 |
2.4363 |
2.4363 |
| 3.7987 |
3.2136 |
2.0838 |
2.1355 |
2.0838 |
2.1355 |
| H7 |
1.1148 |
3.3003 |
3.3003 |
2.0838 |
2.0838 |
3.7987 |
| 1.8277 |
4.1404 |
3.6250 |
4.1404 |
3.6250 |
| H8 |
1.1257 |
2.6046 |
2.6046 |
2.1355 |
2.1355 |
3.2136 |
1.8277 |
| 3.6250 |
2.3670 |
3.6250 |
2.3670 |
| H9 |
3.3003 |
1.1148 |
3.3003 |
2.0838 |
3.7987 |
2.0838 |
4.1404 |
3.6250 |
| 1.8277 |
4.1404 |
3.6250 |
| H10 |
2.6046 |
1.1257 |
2.6046 |
2.1355 |
3.2136 |
2.1355 |
3.6250 |
2.3670 |
1.8277 |
| 3.6250 |
2.3670 |
| H11 |
3.3003 |
3.3003 |
1.1148 |
3.7987 |
2.0838 |
2.0838 |
4.1404 |
3.6250 |
4.1404 |
3.6250 |
| 1.8277 |
| H12 |
2.6046 |
2.6046 |
1.1257 |
3.2136 |
2.1355 |
2.1355 |
3.6250 |
2.3670 |
3.6250 |
2.3670 |
1.8277 |
|
Maximum atom distance is 4.1404Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
105.447 |
|
C1 |
O5 |
C3 |
105.447 |
|
C2 |
O6 |
C3 |
105.447 |
|
O4 |
C1 |
O5 |
112.574 |
|
O4 |
C2 |
O6 |
112.574 |
|
O5 |
C3 |
O6 |
112.574 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.008 |
|
O4 |
C1 |
H8 |
110.384 |
|
O4 |
C2 |
H9 |
107.008 |
|
O4 |
C2 |
H10 |
110.384 |
|
O5 |
C1 |
H7 |
107.008 |
|
O5 |
C1 |
H8 |
110.384 |
|
O5 |
C3 |
H11 |
107.008 |
|
O5 |
C3 |
H12 |
110.384 |
|
O6 |
C2 |
H9 |
107.008 |
|
O6 |
C2 |
H10 |
110.384 |
|
O6 |
C3 |
H11 |
107.008 |
|
O6 |
C3 |
H12 |
110.384 |
|
H7 |
C1 |
H8 |
109.327 |
|
H9 |
C2 |
H10 |
109.327 |
|
H11 |
C3 |
H12 |
109.327 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.