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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
B1B95/CEP-31G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3665 |
0.1883 |
|
1.3665 |
0.0000 |
-0.1883 |
| C2 |
-1.1834 |
-0.6833 |
0.1883 |
|
-0.6833 |
1.1834 |
-0.1883 |
| C3 |
1.1834 |
-0.6833 |
0.1883 |
|
-0.6833 |
-1.1834 |
-0.1883 |
| O4 |
-1.1953 |
0.6901 |
-0.2732 |
|
0.6901 |
1.1953 |
0.2732 |
| O5 |
1.1953 |
0.6901 |
-0.2732 |
|
0.6901 |
-1.1953 |
0.2732 |
| O6 |
0.0000 |
-1.3802 |
-0.2732 |
|
-1.3802 |
-0.0000 |
0.2732 |
| H7 |
0.0000 |
2.3691 |
-0.2441 |
|
2.3691 |
-0.0000 |
0.2441 |
| H8 |
0.0000 |
1.3922 |
1.3002 |
|
1.3922 |
0.0000 |
-1.3002 |
| H9 |
-2.0517 |
-1.1845 |
-0.2441 |
|
-1.1845 |
2.0517 |
0.2441 |
| H10 |
-1.2057 |
-0.6961 |
1.3002 |
|
-0.6961 |
1.2057 |
-1.3002 |
| H11 |
2.0517 |
-1.1845 |
-0.2441 |
|
-1.1845 |
-2.0517 |
0.2441 |
| H12 |
1.2057 |
-0.6961 |
1.3002 |
|
-0.6961 |
-1.2057 |
-1.3002 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3669 |
2.3669 |
1.4489 |
1.4489 |
2.7853 |
1.0918 |
1.1122 |
3.3022 |
2.6352 |
3.3022 |
2.6352 |
| C2 |
2.3669 |
| 2.3669 |
1.4489 |
2.7853 |
1.4489 |
3.3022 |
2.6352 |
1.0918 |
1.1122 |
3.3022 |
2.6352 |
| C3 |
2.3669 |
2.3669 |
| 2.7853 |
1.4489 |
1.4489 |
3.3022 |
2.6352 |
3.3022 |
2.6352 |
1.0918 |
1.1122 |
| O4 |
1.4489 |
1.4489 |
2.7853 |
| 2.3906 |
2.3906 |
2.0612 |
2.0970 |
2.0612 |
2.0970 |
3.7494 |
3.1878 |
| O5 |
1.4489 |
2.7853 |
1.4489 |
2.3906 |
| 2.3906 |
2.0612 |
2.0970 |
3.7494 |
3.1878 |
2.0612 |
2.0970 |
| O6 |
2.7853 |
1.4489 |
1.4489 |
2.3906 |
2.3906 |
| 3.7494 |
3.1878 |
2.0612 |
2.0970 |
2.0612 |
2.0970 |
| H7 |
1.0918 |
3.3022 |
3.3022 |
2.0612 |
2.0612 |
3.7494 |
| 1.8273 |
4.1034 |
3.6378 |
4.1034 |
3.6378 |
| H8 |
1.1122 |
2.6352 |
2.6352 |
2.0970 |
2.0970 |
3.1878 |
1.8273 |
| 3.6378 |
2.4113 |
3.6378 |
2.4113 |
| H9 |
3.3022 |
1.0918 |
3.3022 |
2.0612 |
3.7494 |
2.0612 |
4.1034 |
3.6378 |
| 1.8273 |
4.1034 |
3.6378 |
| H10 |
2.6352 |
1.1122 |
2.6352 |
2.0970 |
3.1878 |
2.0970 |
3.6378 |
2.4113 |
1.8273 |
| 3.6378 |
2.4113 |
| H11 |
3.3022 |
3.3022 |
1.0918 |
3.7494 |
2.0612 |
2.0612 |
4.1034 |
3.6378 |
4.1034 |
3.6378 |
| 1.8273 |
| H12 |
2.6352 |
2.6352 |
1.1122 |
3.1878 |
2.0970 |
2.0970 |
3.6378 |
2.4113 |
3.6378 |
2.4113 |
1.8273 |
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Maximum atom distance is 4.1034Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.528 |
|
C1 |
O5 |
C3 |
109.528 |
|
C2 |
O6 |
C3 |
109.528 |
|
O4 |
C1 |
O5 |
111.171 |
|
O4 |
C2 |
O6 |
111.171 |
|
O5 |
C3 |
O6 |
111.171 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.608 |
|
O4 |
C1 |
H8 |
109.223 |
|
O4 |
C2 |
H9 |
107.608 |
|
O4 |
C2 |
H10 |
109.223 |
|
O5 |
C1 |
H7 |
107.608 |
|
O5 |
C1 |
H8 |
109.223 |
|
O5 |
C3 |
H11 |
107.608 |
|
O5 |
C3 |
H12 |
109.223 |
|
O6 |
C2 |
H9 |
107.608 |
|
O6 |
C2 |
H10 |
109.223 |
|
O6 |
C3 |
H11 |
107.608 |
|
O6 |
C3 |
H12 |
109.223 |
|
H7 |
C1 |
H8 |
112.011 |
|
H9 |
C2 |
H10 |
112.011 |
|
H11 |
C3 |
H12 |
112.011 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.