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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
wB97X-D/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4561 |
0.0510 |
|
1.4561 |
0.0000 |
-0.0510 |
| C2 |
-1.2610 |
-0.7280 |
0.0510 |
|
-0.7280 |
1.2610 |
-0.0510 |
| C3 |
1.2610 |
-0.7280 |
0.0510 |
|
-0.7280 |
-1.2610 |
-0.0510 |
| O4 |
-1.2609 |
0.7280 |
-0.0581 |
|
0.7280 |
1.2609 |
0.0581 |
| O5 |
1.2609 |
0.7280 |
-0.0581 |
|
0.7280 |
-1.2609 |
0.0581 |
| O6 |
0.0000 |
-1.4560 |
-0.0581 |
|
-1.4560 |
-0.0000 |
0.0581 |
| H7 |
0.0000 |
2.0871 |
-0.7925 |
|
2.0871 |
-0.0000 |
0.7925 |
| H8 |
0.0000 |
2.0138 |
0.9514 |
|
2.0138 |
0.0000 |
-0.9514 |
| H9 |
-1.8075 |
-1.0435 |
-0.7925 |
|
-1.0435 |
1.8075 |
0.7925 |
| H10 |
-1.7440 |
-1.0069 |
0.9514 |
|
-1.0069 |
1.7440 |
-0.9514 |
| H11 |
1.8075 |
-1.0435 |
-0.7925 |
|
-1.0435 |
-1.8075 |
0.7925 |
| H12 |
1.7440 |
-1.0069 |
0.9514 |
|
-1.0069 |
-1.7440 |
-0.9514 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.5220 |
2.5220 |
1.4601 |
1.4601 |
2.9141 |
1.0534 |
1.0591 |
3.1979 |
3.1493 |
3.1979 |
3.1493 |
| C2 |
2.5220 |
| 2.5220 |
1.4601 |
2.9141 |
1.4601 |
3.1979 |
3.1493 |
1.0534 |
1.0591 |
3.1979 |
3.1493 |
| C3 |
2.5220 |
2.5220 |
| 2.9141 |
1.4601 |
1.4601 |
3.1979 |
3.1493 |
3.1979 |
3.1493 |
1.0534 |
1.0591 |
| O4 |
1.4601 |
1.4601 |
2.9141 |
| 2.5218 |
2.5218 |
1.9941 |
2.0645 |
1.9941 |
2.0645 |
3.6184 |
3.6136 |
| O5 |
1.4601 |
2.9141 |
1.4601 |
2.5218 |
| 2.5218 |
1.9941 |
2.0645 |
3.6184 |
3.6136 |
1.9941 |
2.0645 |
| O6 |
2.9141 |
1.4601 |
1.4601 |
2.5218 |
2.5218 |
| 3.6184 |
3.6136 |
1.9941 |
2.0645 |
1.9941 |
2.0645 |
| H7 |
1.0534 |
3.1979 |
3.1979 |
1.9941 |
1.9941 |
3.6184 |
| 1.7454 |
3.6149 |
3.9567 |
3.6149 |
3.9567 |
| H8 |
1.0591 |
3.1493 |
3.1493 |
2.0645 |
2.0645 |
3.6136 |
1.7454 |
| 3.9567 |
3.4880 |
3.9567 |
3.4880 |
| H9 |
3.1979 |
1.0534 |
3.1979 |
1.9941 |
3.6184 |
1.9941 |
3.6149 |
3.9567 |
| 1.7454 |
3.6149 |
3.9567 |
| H10 |
3.1493 |
1.0591 |
3.1493 |
2.0645 |
3.6136 |
2.0645 |
3.9567 |
3.4880 |
1.7454 |
| 3.9567 |
3.4880 |
| H11 |
3.1979 |
3.1979 |
1.0534 |
3.6184 |
1.9941 |
1.9941 |
3.6149 |
3.9567 |
3.6149 |
3.9567 |
| 1.7454 |
| H12 |
3.1493 |
3.1493 |
1.0591 |
3.6136 |
2.0645 |
2.0645 |
3.9567 |
3.4880 |
3.9567 |
3.4880 |
1.7454 |
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Maximum atom distance is 3.9567Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
119.454 |
|
C1 |
O5 |
C3 |
119.454 |
|
C2 |
O6 |
C3 |
119.454 |
|
O4 |
C1 |
O5 |
119.439 |
|
O4 |
C2 |
O6 |
119.439 |
|
O5 |
C3 |
O6 |
119.439 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
103.816 |
|
O4 |
C1 |
H8 |
109.036 |
|
O4 |
C2 |
H9 |
103.816 |
|
O4 |
C2 |
H10 |
109.036 |
|
O5 |
C1 |
H7 |
103.816 |
|
O5 |
C1 |
H8 |
109.036 |
|
O5 |
C3 |
H11 |
103.816 |
|
O5 |
C3 |
H12 |
109.036 |
|
O6 |
C2 |
H9 |
103.816 |
|
O6 |
C2 |
H10 |
109.036 |
|
O6 |
C3 |
H11 |
103.816 |
|
O6 |
C3 |
H12 |
109.036 |
|
H7 |
C1 |
H8 |
111.428 |
|
H9 |
C2 |
H10 |
111.428 |
|
H11 |
C3 |
H12 |
111.428 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.