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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
CCD/6-311G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3214 |
0.1799 |
|
1.3129 |
-0.1493 |
0.1799 |
| C2 |
-1.1443 |
-0.6607 |
0.1799 |
|
-0.7858 |
-1.0623 |
0.1799 |
| C3 |
1.1443 |
-0.6607 |
0.1799 |
|
-0.5271 |
1.2117 |
0.1799 |
| O4 |
-1.1599 |
0.6697 |
-0.2646 |
|
0.5343 |
-1.2282 |
-0.2646 |
| O5 |
1.1599 |
0.6697 |
-0.2646 |
|
0.7965 |
1.0768 |
-0.2646 |
| O6 |
0.0000 |
-1.3394 |
-0.2646 |
|
-1.3308 |
0.1514 |
-0.2646 |
| H7 |
0.0000 |
2.3231 |
-0.2478 |
|
2.3082 |
-0.2625 |
-0.2478 |
| H8 |
0.0000 |
1.3680 |
1.2847 |
|
1.3593 |
-0.1546 |
1.2847 |
| H9 |
-2.0119 |
-1.1616 |
-0.2478 |
|
-1.3815 |
-1.8677 |
-0.2478 |
| H10 |
-1.1848 |
-0.6840 |
1.2847 |
|
-0.8135 |
-1.0999 |
1.2847 |
| H11 |
2.0119 |
-1.1616 |
-0.2478 |
|
-0.9267 |
2.1302 |
-0.2478 |
| H12 |
1.1848 |
-0.6840 |
1.2847 |
|
-0.5457 |
1.2545 |
1.2847 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2887 |
2.2887 |
1.4028 |
1.4028 |
2.6976 |
1.0893 |
1.1057 |
3.2242 |
2.5779 |
3.2242 |
2.5779 |
| C2 |
2.2887 |
| 2.2887 |
1.4028 |
2.6976 |
1.4028 |
3.2242 |
2.5779 |
1.0893 |
1.1057 |
3.2242 |
2.5779 |
| C3 |
2.2887 |
2.2887 |
| 2.6976 |
1.4028 |
1.4028 |
3.2242 |
2.5779 |
3.2242 |
2.5779 |
1.0893 |
1.1057 |
| O4 |
1.4028 |
1.4028 |
2.6976 |
| 2.3199 |
2.3199 |
2.0198 |
2.0575 |
2.0198 |
2.0575 |
3.6625 |
3.1193 |
| O5 |
1.4028 |
2.6976 |
1.4028 |
2.3199 |
| 2.3199 |
2.0198 |
2.0575 |
3.6625 |
3.1193 |
2.0198 |
2.0575 |
| O6 |
2.6976 |
1.4028 |
1.4028 |
2.3199 |
2.3199 |
| 3.6625 |
3.1193 |
2.0198 |
2.0575 |
2.0198 |
2.0575 |
| H7 |
1.0893 |
3.2242 |
3.2242 |
2.0198 |
2.0198 |
3.6625 |
| 1.8057 |
4.0237 |
3.5770 |
4.0237 |
3.5770 |
| H8 |
1.1057 |
2.5779 |
2.5779 |
2.0575 |
2.0575 |
3.1193 |
1.8057 |
| 3.5770 |
2.3695 |
3.5770 |
2.3695 |
| H9 |
3.2242 |
1.0893 |
3.2242 |
2.0198 |
3.6625 |
2.0198 |
4.0237 |
3.5770 |
| 1.8057 |
4.0237 |
3.5770 |
| H10 |
2.5779 |
1.1057 |
2.5779 |
2.0575 |
3.1193 |
2.0575 |
3.5770 |
2.3695 |
1.8057 |
| 3.5770 |
2.3695 |
| H11 |
3.2242 |
3.2242 |
1.0893 |
3.6625 |
2.0198 |
2.0198 |
4.0237 |
3.5770 |
4.0237 |
3.5770 |
| 1.8057 |
| H12 |
2.5779 |
2.5779 |
1.1057 |
3.1193 |
2.0575 |
2.0575 |
3.5770 |
2.3695 |
3.5770 |
2.3695 |
1.8057 |
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Maximum atom distance is 4.0237Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.329 |
|
C1 |
O5 |
C3 |
109.329 |
|
C2 |
O6 |
C3 |
109.328 |
|
O4 |
C1 |
O5 |
111.563 |
|
O4 |
C2 |
O6 |
111.563 |
|
O5 |
C3 |
O6 |
111.563 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.626 |
|
O4 |
C1 |
H8 |
109.646 |
|
O4 |
C2 |
H9 |
107.626 |
|
O4 |
C2 |
H10 |
109.646 |
|
O5 |
C1 |
H7 |
107.626 |
|
O5 |
C1 |
H8 |
109.646 |
|
O5 |
C3 |
H11 |
107.626 |
|
O5 |
C3 |
H12 |
109.646 |
|
O6 |
C2 |
H9 |
107.626 |
|
O6 |
C2 |
H10 |
109.646 |
|
O6 |
C3 |
H11 |
107.626 |
|
O6 |
C3 |
H12 |
109.646 |
|
H7 |
C1 |
H8 |
110.703 |
|
H9 |
C2 |
H10 |
110.703 |
|
H11 |
C3 |
H12 |
110.703 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.