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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
MP2/LANL2DZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3953 |
0.1932 |
|
1.3953 |
0.0000 |
-0.1932 |
| C2 |
-1.2084 |
-0.6976 |
0.1932 |
|
-0.6976 |
1.2084 |
-0.1932 |
| C3 |
1.2084 |
-0.6976 |
0.1932 |
|
-0.6976 |
-1.2083 |
-0.1932 |
| O4 |
-1.2179 |
0.7032 |
-0.2742 |
|
0.7032 |
1.2179 |
0.2742 |
| O5 |
1.2179 |
0.7032 |
-0.2742 |
|
0.7032 |
-1.2179 |
0.2742 |
| O6 |
0.0000 |
-1.4064 |
-0.2742 |
|
-1.4064 |
-0.0000 |
0.2742 |
| H7 |
0.0000 |
2.3845 |
-0.2693 |
|
2.3845 |
-0.0000 |
0.2693 |
| H8 |
0.0000 |
1.4277 |
1.3032 |
|
1.4277 |
0.0000 |
-1.3032 |
| H9 |
-2.0650 |
-1.1922 |
-0.2693 |
|
-1.1922 |
2.0650 |
0.2693 |
| H10 |
-1.2365 |
-0.7139 |
1.3032 |
|
-0.7139 |
1.2365 |
-1.3032 |
| H11 |
2.0650 |
-1.1922 |
-0.2693 |
|
-1.1922 |
-2.0650 |
0.2693 |
| H12 |
1.2365 |
-0.7139 |
1.3032 |
|
-0.7139 |
-1.2365 |
-1.3032 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.4167 |
2.4167 |
1.4768 |
1.4768 |
2.8404 |
1.0920 |
1.1105 |
3.3427 |
2.6850 |
3.3427 |
2.6850 |
| C2 |
2.4167 |
| 2.4167 |
1.4768 |
2.8404 |
1.4768 |
3.3427 |
2.6850 |
1.0920 |
1.1105 |
3.3427 |
2.6850 |
| C3 |
2.4167 |
2.4167 |
| 2.8404 |
1.4768 |
1.4768 |
3.3427 |
2.6850 |
3.3427 |
2.6850 |
1.0920 |
1.1105 |
| O4 |
1.4768 |
1.4768 |
2.8404 |
| 2.4359 |
2.4359 |
2.0761 |
2.1205 |
2.0761 |
2.1205 |
3.7908 |
3.2435 |
| O5 |
1.4768 |
2.8404 |
1.4768 |
2.4359 |
| 2.4359 |
2.0761 |
2.1205 |
3.7908 |
3.2435 |
2.0761 |
2.1205 |
| O6 |
2.8404 |
1.4768 |
1.4768 |
2.4359 |
2.4359 |
| 3.7908 |
3.2435 |
2.0761 |
2.1205 |
2.0761 |
2.1205 |
| H7 |
1.0920 |
3.3427 |
3.3427 |
2.0761 |
2.0761 |
3.7908 |
| 1.8407 |
4.1300 |
3.6880 |
4.1300 |
3.6880 |
| H8 |
1.1105 |
2.6850 |
2.6850 |
2.1205 |
2.1205 |
3.2435 |
1.8407 |
| 3.6880 |
2.4729 |
3.6880 |
2.4729 |
| H9 |
3.3427 |
1.0920 |
3.3427 |
2.0761 |
3.7908 |
2.0761 |
4.1300 |
3.6880 |
| 1.8407 |
4.1300 |
3.6880 |
| H10 |
2.6850 |
1.1105 |
2.6850 |
2.1205 |
3.2435 |
2.1205 |
3.6880 |
2.4729 |
1.8407 |
| 3.6880 |
2.4729 |
| H11 |
3.3427 |
3.3427 |
1.0920 |
3.7908 |
2.0761 |
2.0761 |
4.1300 |
3.6880 |
4.1300 |
3.6880 |
| 1.8407 |
| H12 |
2.6850 |
2.6850 |
1.1105 |
3.2435 |
2.1205 |
2.1205 |
3.6880 |
2.4729 |
3.6880 |
2.4729 |
1.8407 |
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Maximum atom distance is 4.1300Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.818 |
|
C1 |
O5 |
C3 |
109.818 |
|
C2 |
O6 |
C3 |
109.818 |
|
O4 |
C1 |
O5 |
111.124 |
|
O4 |
C2 |
O6 |
111.124 |
|
O5 |
C3 |
O6 |
111.124 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
106.887 |
|
O4 |
C1 |
H8 |
109.272 |
|
O4 |
C2 |
H9 |
106.887 |
|
O4 |
C2 |
H10 |
109.272 |
|
O5 |
C1 |
H7 |
106.887 |
|
O5 |
C1 |
H8 |
109.272 |
|
O5 |
C3 |
H11 |
106.887 |
|
O5 |
C3 |
H12 |
109.272 |
|
O6 |
C2 |
H9 |
106.887 |
|
O6 |
C2 |
H10 |
109.272 |
|
O6 |
C3 |
H11 |
106.887 |
|
O6 |
C3 |
H12 |
109.272 |
|
H7 |
C1 |
H8 |
113.385 |
|
H9 |
C2 |
H10 |
113.385 |
|
H11 |
C3 |
H12 |
113.385 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.