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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
B2PLYP=FULL/6-311G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3264 |
0.1804 |
|
0.0000 |
1.3264 |
0.1804 |
| C2 |
-1.1487 |
-0.6632 |
0.1804 |
|
-1.1487 |
-0.6632 |
0.1804 |
| C3 |
1.1487 |
-0.6632 |
0.1804 |
|
1.1487 |
-0.6632 |
0.1804 |
| O4 |
-1.1648 |
0.6725 |
-0.2644 |
|
-1.1648 |
0.6725 |
-0.2644 |
| O5 |
1.1648 |
0.6725 |
-0.2644 |
|
1.1648 |
0.6725 |
-0.2644 |
| O6 |
0.0000 |
-1.3450 |
-0.2644 |
|
0.0000 |
-1.3450 |
-0.2644 |
| H7 |
0.0000 |
2.3233 |
-0.2487 |
|
0.0000 |
2.3233 |
-0.2487 |
| H8 |
0.0000 |
1.3708 |
1.2818 |
|
0.0000 |
1.3708 |
1.2818 |
| H9 |
-2.0120 |
-1.1616 |
-0.2487 |
|
-2.0120 |
-1.1616 |
-0.2487 |
| H10 |
-1.1871 |
-0.6854 |
1.2818 |
|
-1.1871 |
-0.6854 |
1.2818 |
| H11 |
2.0120 |
-1.1616 |
-0.2487 |
|
2.0120 |
-1.1616 |
-0.2487 |
| H12 |
1.1871 |
-0.6854 |
1.2818 |
|
1.1871 |
-0.6854 |
1.2818 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2974 |
2.2974 |
1.4079 |
1.4079 |
2.7081 |
1.0853 |
1.1023 |
3.2284 |
2.5826 |
3.2284 |
2.5826 |
| C2 |
2.2974 |
| 2.2974 |
1.4079 |
2.7081 |
1.4079 |
3.2284 |
2.5826 |
1.0853 |
1.1023 |
3.2284 |
2.5826 |
| C3 |
2.2974 |
2.2974 |
| 2.7081 |
1.4079 |
1.4079 |
3.2284 |
2.5826 |
3.2284 |
2.5826 |
1.0853 |
1.1023 |
| O4 |
1.4079 |
1.4079 |
2.7081 |
| 2.3295 |
2.3295 |
2.0204 |
2.0579 |
2.0204 |
2.0579 |
3.6682 |
3.1250 |
| O5 |
1.4079 |
2.7081 |
1.4079 |
2.3295 |
| 2.3295 |
2.0204 |
2.0579 |
3.6682 |
3.1250 |
2.0204 |
2.0579 |
| O6 |
2.7081 |
1.4079 |
1.4079 |
2.3295 |
2.3295 |
| 3.6682 |
3.1250 |
2.0204 |
2.0579 |
2.0204 |
2.0579 |
| H7 |
1.0853 |
3.2284 |
3.2284 |
2.0204 |
2.0204 |
3.6682 |
| 1.8027 |
4.0240 |
3.5782 |
4.0240 |
3.5782 |
| H8 |
1.1023 |
2.5826 |
2.5826 |
2.0579 |
2.0579 |
3.1250 |
1.8027 |
| 3.5782 |
2.3742 |
3.5782 |
2.3742 |
| H9 |
3.2284 |
1.0853 |
3.2284 |
2.0204 |
3.6682 |
2.0204 |
4.0240 |
3.5782 |
| 1.8027 |
4.0240 |
3.5782 |
| H10 |
2.5826 |
1.1023 |
2.5826 |
2.0579 |
3.1250 |
2.0579 |
3.5782 |
2.3742 |
1.8027 |
| 3.5782 |
2.3742 |
| H11 |
3.2284 |
3.2284 |
1.0853 |
3.6682 |
2.0204 |
2.0204 |
4.0240 |
3.5782 |
4.0240 |
3.5782 |
| 1.8027 |
| H12 |
2.5826 |
2.5826 |
1.1023 |
3.1250 |
2.0579 |
2.0579 |
3.5782 |
2.3742 |
3.5782 |
2.3742 |
1.8027 |
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Maximum atom distance is 4.0240Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.355 |
|
C1 |
O5 |
C3 |
109.355 |
|
C2 |
O6 |
C3 |
109.355 |
|
O4 |
C1 |
O5 |
111.649 |
|
O4 |
C2 |
O6 |
111.649 |
|
O5 |
C3 |
O6 |
111.649 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.563 |
|
O4 |
C1 |
H8 |
109.532 |
|
O4 |
C2 |
H9 |
107.563 |
|
O4 |
C2 |
H10 |
109.532 |
|
O5 |
C1 |
H7 |
107.563 |
|
O5 |
C1 |
H8 |
109.532 |
|
O5 |
C3 |
H11 |
107.563 |
|
O5 |
C3 |
H12 |
109.532 |
|
O6 |
C2 |
H9 |
107.563 |
|
O6 |
C2 |
H10 |
109.532 |
|
O6 |
C3 |
H11 |
107.563 |
|
O6 |
C3 |
H12 |
109.532 |
|
H7 |
C1 |
H8 |
110.982 |
|
H9 |
C2 |
H10 |
110.982 |
|
H11 |
C3 |
H12 |
110.982 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.