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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=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 |
1.3831 |
0.1894 |
|
0.0000 |
-1.3831 |
-0.1894 |
| C2 |
-1.1978 |
-0.6916 |
0.1894 |
|
-1.1978 |
0.6916 |
-0.1894 |
| C3 |
1.1978 |
-0.6916 |
0.1894 |
|
1.1978 |
0.6916 |
-0.1894 |
| O4 |
-1.2092 |
0.6981 |
-0.2705 |
|
-1.2092 |
-0.6981 |
0.2705 |
| O5 |
1.2092 |
0.6981 |
-0.2705 |
|
1.2092 |
-0.6981 |
0.2705 |
| O6 |
0.0000 |
-1.3962 |
-0.2705 |
|
-0.0000 |
1.3962 |
0.2705 |
| H7 |
0.0000 |
2.3701 |
-0.2660 |
|
0.0000 |
-2.3701 |
0.2660 |
| H8 |
0.0000 |
1.4271 |
1.2937 |
|
0.0000 |
-1.4271 |
-1.2937 |
| H9 |
-2.0526 |
-1.1851 |
-0.2660 |
|
-2.0526 |
1.1851 |
0.2660 |
| H10 |
-1.2359 |
-0.7135 |
1.2937 |
|
-1.2359 |
0.7135 |
-1.2937 |
| H11 |
2.0526 |
-1.1851 |
-0.2660 |
|
2.0526 |
1.1851 |
0.2660 |
| H12 |
1.2359 |
-0.7135 |
1.2937 |
|
1.2359 |
0.7135 |
-1.2937 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3956 |
2.3956 |
1.4639 |
1.4639 |
2.8172 |
1.0870 |
1.1051 |
3.3191 |
2.6726 |
3.3191 |
2.6726 |
| C2 |
2.3956 |
| 2.3956 |
1.4639 |
2.8172 |
1.4639 |
3.3191 |
2.6726 |
1.0870 |
1.1051 |
3.3191 |
2.6726 |
| C3 |
2.3956 |
2.3956 |
| 2.8172 |
1.4639 |
1.4639 |
3.3191 |
2.6726 |
3.3191 |
2.6726 |
1.0870 |
1.1051 |
| O4 |
1.4639 |
1.4639 |
2.8172 |
| 2.4183 |
2.4183 |
2.0634 |
2.1072 |
2.0634 |
2.1072 |
3.7664 |
3.2276 |
| O5 |
1.4639 |
2.8172 |
1.4639 |
2.4183 |
| 2.4183 |
2.0634 |
2.1072 |
3.7664 |
3.2276 |
2.0634 |
2.1072 |
| O6 |
2.8172 |
1.4639 |
1.4639 |
2.4183 |
2.4183 |
| 3.7664 |
3.2276 |
2.0634 |
2.1072 |
2.0634 |
2.1072 |
| H7 |
1.0870 |
3.3191 |
3.3191 |
2.0634 |
2.0634 |
3.7664 |
| 1.8226 |
4.1052 |
3.6700 |
4.1052 |
3.6700 |
| H8 |
1.1051 |
2.6726 |
2.6726 |
2.1072 |
2.1072 |
3.2276 |
1.8226 |
| 3.6700 |
2.4718 |
3.6700 |
2.4718 |
| H9 |
3.3191 |
1.0870 |
3.3191 |
2.0634 |
3.7664 |
2.0634 |
4.1052 |
3.6700 |
| 1.8226 |
4.1052 |
3.6700 |
| H10 |
2.6726 |
1.1051 |
2.6726 |
2.1072 |
3.2276 |
2.1072 |
3.6700 |
2.4718 |
1.8226 |
| 3.6700 |
2.4718 |
| H11 |
3.3191 |
3.3191 |
1.0870 |
3.7664 |
2.0634 |
2.0634 |
4.1052 |
3.6700 |
4.1052 |
3.6700 |
| 1.8226 |
| H12 |
2.6726 |
2.6726 |
1.1051 |
3.2276 |
2.1072 |
2.1072 |
3.6700 |
2.4718 |
3.6700 |
2.4718 |
1.8226 |
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Maximum atom distance is 4.1052Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.821 |
|
C1 |
O5 |
C3 |
109.821 |
|
C2 |
O6 |
C3 |
109.821 |
|
O4 |
C1 |
O5 |
111.382 |
|
O4 |
C2 |
O6 |
111.382 |
|
O5 |
C3 |
O6 |
111.382 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.051 |
|
O4 |
C1 |
H8 |
109.426 |
|
O4 |
C2 |
H9 |
107.051 |
|
O4 |
C2 |
H10 |
109.426 |
|
O5 |
C1 |
H7 |
107.051 |
|
O5 |
C1 |
H8 |
109.426 |
|
O5 |
C3 |
H11 |
107.051 |
|
O5 |
C3 |
H12 |
109.426 |
|
O6 |
C2 |
H9 |
107.051 |
|
O6 |
C2 |
H10 |
109.426 |
|
O6 |
C3 |
H11 |
107.051 |
|
O6 |
C3 |
H12 |
109.426 |
|
H7 |
C1 |
H8 |
112.492 |
|
H9 |
C2 |
H10 |
112.492 |
|
H11 |
C3 |
H12 |
112.492 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.