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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBEPBE/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3257 |
0.1841 |
|
-0.0000 |
-1.3257 |
-0.1841 |
| C2 |
-1.1481 |
-0.6628 |
0.1841 |
|
-1.1481 |
0.6628 |
-0.1841 |
| C3 |
1.1481 |
-0.6628 |
0.1841 |
|
1.1481 |
0.6628 |
-0.1841 |
| O4 |
-1.1723 |
0.6768 |
-0.2714 |
|
-1.1723 |
-0.6768 |
0.2714 |
| O5 |
1.1723 |
0.6768 |
-0.2714 |
|
1.1723 |
-0.6768 |
0.2714 |
| O6 |
0.0000 |
-1.3537 |
-0.2714 |
|
0.0000 |
1.3537 |
0.2714 |
| H7 |
0.0000 |
2.3423 |
-0.2355 |
|
-0.0000 |
-2.3423 |
0.2355 |
| H8 |
0.0000 |
1.3588 |
1.3019 |
|
-0.0000 |
-1.3588 |
-1.3019 |
| H9 |
-2.0285 |
-1.1711 |
-0.2355 |
|
-2.0285 |
1.1711 |
0.2355 |
| H10 |
-1.1767 |
-0.6794 |
1.3019 |
|
-1.1767 |
0.6794 |
-1.3019 |
| H11 |
2.0285 |
-1.1711 |
-0.2355 |
|
2.0285 |
1.1711 |
0.2355 |
| H12 |
1.1767 |
-0.6794 |
1.3019 |
|
1.1767 |
0.6794 |
-1.3019 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2961 |
2.2961 |
1.4152 |
1.4152 |
2.7178 |
1.0998 |
1.1183 |
3.2442 |
2.5796 |
3.2442 |
2.5796 |
| C2 |
2.2961 |
| 2.2961 |
1.4152 |
2.7178 |
1.4152 |
3.2442 |
2.5796 |
1.0998 |
1.1183 |
3.2442 |
2.5796 |
| C3 |
2.2961 |
2.2961 |
| 2.7178 |
1.4152 |
1.4152 |
3.2442 |
2.5796 |
3.2442 |
2.5796 |
1.0998 |
1.1183 |
| O4 |
1.4152 |
1.4152 |
2.7178 |
| 2.3446 |
2.3446 |
2.0370 |
2.0772 |
2.0370 |
2.0772 |
3.6961 |
3.1357 |
| O5 |
1.4152 |
2.7178 |
1.4152 |
2.3446 |
| 2.3446 |
2.0370 |
2.0772 |
3.6961 |
3.1357 |
2.0370 |
2.0772 |
| O6 |
2.7178 |
1.4152 |
1.4152 |
2.3446 |
2.3446 |
| 3.6961 |
3.1357 |
2.0370 |
2.0772 |
2.0370 |
2.0772 |
| H7 |
1.0998 |
3.2442 |
3.2442 |
2.0370 |
2.0370 |
3.6961 |
| 1.8251 |
4.0570 |
3.5887 |
4.0570 |
3.5887 |
| H8 |
1.1183 |
2.5796 |
2.5796 |
2.0772 |
2.0772 |
3.1357 |
1.8251 |
| 3.5887 |
2.3535 |
3.5887 |
2.3535 |
| H9 |
3.2442 |
1.0998 |
3.2442 |
2.0370 |
3.6961 |
2.0370 |
4.0570 |
3.5887 |
| 1.8251 |
4.0570 |
3.5887 |
| H10 |
2.5796 |
1.1183 |
2.5796 |
2.0772 |
3.1357 |
2.0772 |
3.5887 |
2.3535 |
1.8251 |
| 3.5887 |
2.3535 |
| H11 |
3.2442 |
3.2442 |
1.0998 |
3.6961 |
2.0370 |
2.0370 |
4.0570 |
3.5887 |
4.0570 |
3.5887 |
| 1.8251 |
| H12 |
2.5796 |
2.5796 |
1.1183 |
3.1357 |
2.0772 |
2.0772 |
3.5887 |
2.3535 |
3.5887 |
2.3535 |
1.8251 |
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Maximum atom distance is 4.0570Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.434 |
|
C1 |
O5 |
C3 |
108.434 |
|
C2 |
O6 |
C3 |
108.434 |
|
O4 |
C1 |
O5 |
111.864 |
|
O4 |
C2 |
O6 |
111.864 |
|
O5 |
C3 |
O6 |
111.864 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.516 |
|
O4 |
C1 |
H8 |
109.591 |
|
O4 |
C2 |
H9 |
107.516 |
|
O4 |
C2 |
H10 |
109.591 |
|
O5 |
C1 |
H7 |
107.516 |
|
O5 |
C1 |
H8 |
109.591 |
|
O5 |
C3 |
H11 |
107.516 |
|
O5 |
C3 |
H12 |
109.591 |
|
O6 |
C2 |
H9 |
107.516 |
|
O6 |
C2 |
H10 |
109.591 |
|
O6 |
C3 |
H11 |
107.516 |
|
O6 |
C3 |
H12 |
109.591 |
|
H7 |
C1 |
H8 |
110.733 |
|
H9 |
C2 |
H10 |
110.733 |
|
H11 |
C3 |
H12 |
110.733 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.