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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
B2PLYP/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3286 |
0.1813 |
|
1.2007 |
-0.5688 |
0.1813 |
| C2 |
-1.1506 |
-0.6643 |
0.1813 |
|
-1.0929 |
-0.7555 |
0.1813 |
| C3 |
1.1506 |
-0.6643 |
0.1813 |
|
-0.1078 |
1.3243 |
0.1813 |
| O4 |
-1.1670 |
0.6738 |
-0.2657 |
|
0.1093 |
-1.3431 |
-0.2657 |
| O5 |
1.1670 |
0.6738 |
-0.2657 |
|
1.1085 |
0.7662 |
-0.2657 |
| O6 |
0.0000 |
-1.3475 |
-0.2657 |
|
-1.2178 |
0.5769 |
-0.2657 |
| H7 |
0.0000 |
2.3282 |
-0.2471 |
|
2.1041 |
-0.9967 |
-0.2471 |
| H8 |
0.0000 |
1.3736 |
1.2845 |
|
1.2414 |
-0.5880 |
1.2845 |
| H9 |
-2.0163 |
-1.1641 |
-0.2471 |
|
-1.9152 |
-1.3239 |
-0.2471 |
| H10 |
-1.1896 |
-0.6868 |
1.2845 |
|
-1.1299 |
-0.7811 |
1.2845 |
| H11 |
2.0163 |
-1.1641 |
-0.2471 |
|
-0.1889 |
2.3205 |
-0.2471 |
| H12 |
1.1896 |
-0.6868 |
1.2845 |
|
-0.1114 |
1.3691 |
1.2845 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3013 |
2.3013 |
1.4109 |
1.4109 |
2.7132 |
1.0875 |
1.1041 |
3.2346 |
2.5873 |
3.2346 |
2.5873 |
| C2 |
2.3013 |
| 2.3013 |
1.4109 |
2.7132 |
1.4109 |
3.2346 |
2.5873 |
1.0875 |
1.1041 |
3.2346 |
2.5873 |
| C3 |
2.3013 |
2.3013 |
| 2.7132 |
1.4109 |
1.4109 |
3.2346 |
2.5873 |
3.2346 |
2.5873 |
1.0875 |
1.1041 |
| O4 |
1.4109 |
1.4109 |
2.7132 |
| 2.3340 |
2.3340 |
2.0247 |
2.0627 |
2.0247 |
2.0627 |
3.6758 |
3.1317 |
| O5 |
1.4109 |
2.7132 |
1.4109 |
2.3340 |
| 2.3340 |
2.0247 |
2.0627 |
3.6758 |
3.1317 |
2.0247 |
2.0627 |
| O6 |
2.7132 |
1.4109 |
1.4109 |
2.3340 |
2.3340 |
| 3.6758 |
3.1317 |
2.0247 |
2.0627 |
2.0247 |
2.0627 |
| H7 |
1.0875 |
3.2346 |
3.2346 |
2.0247 |
2.0247 |
3.6758 |
| 1.8047 |
4.0326 |
3.5849 |
4.0326 |
3.5849 |
| H8 |
1.1041 |
2.5873 |
2.5873 |
2.0627 |
2.0627 |
3.1317 |
1.8047 |
| 3.5849 |
2.3792 |
3.5849 |
2.3792 |
| H9 |
3.2346 |
1.0875 |
3.2346 |
2.0247 |
3.6758 |
2.0247 |
4.0326 |
3.5849 |
| 1.8047 |
4.0326 |
3.5849 |
| H10 |
2.5873 |
1.1041 |
2.5873 |
2.0627 |
3.1317 |
2.0627 |
3.5849 |
2.3792 |
1.8047 |
| 3.5849 |
2.3792 |
| H11 |
3.2346 |
3.2346 |
1.0875 |
3.6758 |
2.0247 |
2.0247 |
4.0326 |
3.5849 |
4.0326 |
3.5849 |
| 1.8047 |
| H12 |
2.5873 |
2.5873 |
1.1041 |
3.1317 |
2.0627 |
2.0627 |
3.5849 |
2.3792 |
3.5849 |
2.3792 |
1.8047 |
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Maximum atom distance is 4.0326Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.283 |
|
C1 |
O5 |
C3 |
109.283 |
|
C2 |
O6 |
C3 |
109.283 |
|
O4 |
C1 |
O5 |
111.615 |
|
O4 |
C2 |
O6 |
111.615 |
|
O5 |
C3 |
O6 |
111.615 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.566 |
|
O4 |
C1 |
H8 |
109.601 |
|
O4 |
C2 |
H9 |
107.566 |
|
O4 |
C2 |
H10 |
109.601 |
|
O5 |
C1 |
H7 |
107.566 |
|
O5 |
C1 |
H8 |
109.601 |
|
O5 |
C3 |
H11 |
107.566 |
|
O5 |
C3 |
H12 |
109.601 |
|
O6 |
C2 |
H9 |
107.566 |
|
O6 |
C2 |
H10 |
109.601 |
|
O6 |
C3 |
H11 |
107.566 |
|
O6 |
C3 |
H12 |
109.601 |
|
H7 |
C1 |
H8 |
110.866 |
|
H9 |
C2 |
H10 |
110.866 |
|
H11 |
C3 |
H12 |
110.866 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.