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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
HSEh1PBE/6-311+G(3df,2p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3202 |
0.1778 |
|
1.3202 |
0.0000 |
-0.1778 |
| C2 |
-1.1433 |
-0.6601 |
0.1778 |
|
-0.6601 |
1.1433 |
-0.1778 |
| C3 |
1.1433 |
-0.6601 |
0.1778 |
|
-0.6601 |
-1.1433 |
-0.1778 |
| O4 |
-1.1552 |
0.6670 |
-0.2627 |
|
0.6670 |
1.1552 |
0.2627 |
| O5 |
1.1552 |
0.6670 |
-0.2627 |
|
0.6670 |
-1.1552 |
0.2627 |
| O6 |
0.0000 |
-1.3339 |
-0.2627 |
|
-1.3339 |
-0.0000 |
0.2627 |
| H7 |
0.0000 |
2.3212 |
-0.2460 |
|
2.3212 |
-0.0000 |
0.2460 |
| H8 |
0.0000 |
1.3636 |
1.2810 |
|
1.3636 |
0.0000 |
-1.2810 |
| H9 |
-2.0102 |
-1.1606 |
-0.2460 |
|
-1.1606 |
2.0102 |
0.2460 |
| H10 |
-1.1809 |
-0.6818 |
1.2810 |
|
-0.6818 |
1.1809 |
-1.2810 |
| H11 |
2.0102 |
-1.1606 |
-0.2460 |
|
-1.1606 |
-2.0102 |
0.2460 |
| H12 |
1.1809 |
-0.6818 |
1.2810 |
|
-0.6818 |
-1.1809 |
-1.2810 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2867 |
2.2867 |
1.3983 |
1.3983 |
2.6904 |
1.0870 |
1.1040 |
3.2210 |
2.5728 |
3.2210 |
2.5728 |
| C2 |
2.2867 |
| 2.2867 |
1.3983 |
2.6904 |
1.3983 |
3.2210 |
2.5728 |
1.0870 |
1.1040 |
3.2210 |
2.5728 |
| C3 |
2.2867 |
2.2867 |
| 2.6904 |
1.3983 |
1.3983 |
3.2210 |
2.5728 |
3.2210 |
2.5728 |
1.0870 |
1.1040 |
| O4 |
1.3983 |
1.3983 |
2.6904 |
| 2.3104 |
2.3104 |
2.0177 |
2.0501 |
2.0177 |
2.0501 |
3.6552 |
3.1080 |
| O5 |
1.3983 |
2.6904 |
1.3983 |
2.3104 |
| 2.3104 |
2.0177 |
2.0501 |
3.6552 |
3.1080 |
2.0177 |
2.0501 |
| O6 |
2.6904 |
1.3983 |
1.3983 |
2.3104 |
2.3104 |
| 3.6552 |
3.1080 |
2.0177 |
2.0501 |
2.0177 |
2.0501 |
| H7 |
1.0870 |
3.2210 |
3.2210 |
2.0177 |
2.0177 |
3.6552 |
| 1.8024 |
4.0204 |
3.5699 |
4.0204 |
3.5699 |
| H8 |
1.1040 |
2.5728 |
2.5728 |
2.0501 |
2.0501 |
3.1080 |
1.8024 |
| 3.5699 |
2.3618 |
3.5699 |
2.3618 |
| H9 |
3.2210 |
1.0870 |
3.2210 |
2.0177 |
3.6552 |
2.0177 |
4.0204 |
3.5699 |
| 1.8024 |
4.0204 |
3.5699 |
| H10 |
2.5728 |
1.1040 |
2.5728 |
2.0501 |
3.1080 |
2.0501 |
3.5699 |
2.3618 |
1.8024 |
| 3.5699 |
2.3618 |
| H11 |
3.2210 |
3.2210 |
1.0870 |
3.6552 |
2.0177 |
2.0177 |
4.0204 |
3.5699 |
4.0204 |
3.5699 |
| 1.8024 |
| H12 |
2.5728 |
2.5728 |
1.1040 |
3.1080 |
2.0501 |
2.0501 |
3.5699 |
2.3618 |
3.5699 |
2.3618 |
1.8024 |
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Maximum atom distance is 4.0204Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.701 |
|
C1 |
O5 |
C3 |
109.701 |
|
C2 |
O6 |
C3 |
109.701 |
|
O4 |
C1 |
O5 |
111.410 |
|
O4 |
C2 |
O6 |
111.410 |
|
O5 |
C3 |
O6 |
111.410 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.901 |
|
O4 |
C1 |
H8 |
109.459 |
|
O4 |
C2 |
H9 |
107.901 |
|
O4 |
C2 |
H10 |
109.459 |
|
O5 |
C1 |
H7 |
107.901 |
|
O5 |
C1 |
H8 |
109.459 |
|
O5 |
C3 |
H11 |
107.901 |
|
O5 |
C3 |
H12 |
109.459 |
|
O6 |
C2 |
H9 |
107.901 |
|
O6 |
C2 |
H10 |
109.459 |
|
O6 |
C3 |
H11 |
107.901 |
|
O6 |
C3 |
H12 |
109.459 |
|
H7 |
C1 |
H8 |
110.696 |
|
H9 |
C2 |
H10 |
110.696 |
|
H11 |
C3 |
H12 |
110.696 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.