|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
wB97X-D/STO-3G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3453 |
0.2047 |
|
0.8850 |
1.0132 |
0.2047 |
| C2 |
-1.1650 |
-0.6726 |
0.2047 |
|
-1.3199 |
0.2599 |
0.2047 |
| C3 |
1.1650 |
-0.6726 |
0.2047 |
|
0.4349 |
-1.2730 |
0.2047 |
| O4 |
-1.2170 |
0.7027 |
-0.2968 |
|
-0.4543 |
1.3298 |
-0.2968 |
| O5 |
1.2170 |
0.7027 |
-0.2968 |
|
1.3788 |
-0.2715 |
-0.2968 |
| O6 |
0.0000 |
-1.4053 |
-0.2968 |
|
-0.9245 |
-1.0584 |
-0.2968 |
| H7 |
0.0000 |
2.3868 |
-0.1817 |
|
1.5702 |
1.7976 |
-0.1817 |
| H8 |
0.0000 |
1.3592 |
1.3279 |
|
0.8942 |
1.0237 |
1.3279 |
| H9 |
-2.0670 |
-1.1934 |
-0.1817 |
|
-2.3419 |
0.4611 |
-0.1817 |
| H10 |
-1.1771 |
-0.6796 |
1.3279 |
|
-1.3336 |
0.2626 |
1.3279 |
| H11 |
2.0670 |
-1.1934 |
-0.1817 |
|
0.7716 |
-2.2586 |
-0.1817 |
| H12 |
1.1771 |
-0.6796 |
1.3279 |
|
0.4394 |
-1.2862 |
1.3279 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3301 |
2.3301 |
1.4648 |
1.4648 |
2.7959 |
1.1109 |
1.1233 |
3.2965 |
2.5976 |
3.2965 |
2.5976 |
| C2 |
2.3301 |
| 2.3301 |
1.4648 |
2.7959 |
1.4648 |
3.2965 |
2.5976 |
1.1109 |
1.1233 |
3.2965 |
2.5976 |
| C3 |
2.3301 |
2.3301 |
| 2.7959 |
1.4648 |
1.4648 |
3.2965 |
2.5976 |
3.2965 |
2.5976 |
1.1109 |
1.1233 |
| O4 |
1.4648 |
1.4648 |
2.7959 |
| 2.4341 |
2.4341 |
2.0811 |
2.1335 |
2.0811 |
2.1335 |
3.7939 |
3.2066 |
| O5 |
1.4648 |
2.7959 |
1.4648 |
2.4341 |
| 2.4341 |
2.0811 |
2.1335 |
3.7939 |
3.2066 |
2.0811 |
2.1335 |
| O6 |
2.7959 |
1.4648 |
1.4648 |
2.4341 |
2.4341 |
| 3.7939 |
3.2066 |
2.0811 |
2.1335 |
2.0811 |
2.1335 |
| H7 |
1.1109 |
3.2965 |
3.2965 |
2.0811 |
2.0811 |
3.7939 |
| 1.8262 |
4.1341 |
3.6149 |
4.1341 |
3.6149 |
| H8 |
1.1233 |
2.5976 |
2.5976 |
2.1335 |
2.1335 |
3.2066 |
1.8262 |
| 3.6149 |
2.3542 |
3.6149 |
2.3542 |
| H9 |
3.2965 |
1.1109 |
3.2965 |
2.0811 |
3.7939 |
2.0811 |
4.1341 |
3.6149 |
| 1.8262 |
4.1341 |
3.6149 |
| H10 |
2.5976 |
1.1233 |
2.5976 |
2.1335 |
3.2066 |
2.1335 |
3.6149 |
2.3542 |
1.8262 |
| 3.6149 |
2.3542 |
| H11 |
3.2965 |
3.2965 |
1.1109 |
3.7939 |
2.0811 |
2.0811 |
4.1341 |
3.6149 |
4.1341 |
3.6149 |
| 1.8262 |
| H12 |
2.5976 |
2.5976 |
1.1233 |
3.2066 |
2.1335 |
2.1335 |
3.6149 |
2.3542 |
3.6149 |
2.3542 |
1.8262 |
|
Maximum atom distance is 4.1341Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
105.379 |
|
C1 |
O5 |
C3 |
105.379 |
|
C2 |
O6 |
C3 |
105.379 |
|
O4 |
C1 |
O5 |
112.375 |
|
O4 |
C2 |
O6 |
112.375 |
|
O5 |
C3 |
O6 |
112.375 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
106.991 |
|
O4 |
C1 |
H8 |
110.351 |
|
O4 |
C2 |
H9 |
106.991 |
|
O4 |
C2 |
H10 |
110.352 |
|
O5 |
C1 |
H7 |
106.991 |
|
O5 |
C1 |
H8 |
110.351 |
|
O5 |
C3 |
H11 |
106.991 |
|
O5 |
C3 |
H12 |
110.352 |
|
O6 |
C2 |
H9 |
106.991 |
|
O6 |
C2 |
H10 |
110.351 |
|
O6 |
C3 |
H11 |
106.991 |
|
O6 |
C3 |
H12 |
110.351 |
|
H7 |
C1 |
H8 |
109.644 |
|
H9 |
C2 |
H10 |
109.644 |
|
H11 |
C3 |
H12 |
109.644 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.