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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
MP4/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3299 |
0.1857 |
|
1.3256 |
-0.1064 |
0.1857 |
| C2 |
-1.1517 |
-0.6649 |
0.1857 |
|
-0.7549 |
-1.0949 |
0.1857 |
| C3 |
1.1517 |
-0.6649 |
0.1857 |
|
-0.5707 |
1.2012 |
0.1857 |
| O4 |
-1.1710 |
0.6761 |
-0.2715 |
|
0.5802 |
-1.2213 |
-0.2715 |
| O5 |
1.1710 |
0.6761 |
-0.2715 |
|
0.7675 |
1.1131 |
-0.2715 |
| O6 |
0.0000 |
-1.3521 |
-0.2715 |
|
-1.3478 |
0.1081 |
-0.2715 |
| H7 |
0.0000 |
2.3371 |
-0.2363 |
|
2.3296 |
-0.1869 |
-0.2363 |
| H8 |
0.0000 |
1.3625 |
1.2940 |
|
1.3581 |
-0.1090 |
1.2940 |
| H9 |
-2.0240 |
-1.1685 |
-0.2363 |
|
-1.3267 |
-1.9240 |
-0.2363 |
| H10 |
-1.1800 |
-0.6812 |
1.2940 |
|
-0.7734 |
-1.1217 |
1.2940 |
| H11 |
2.0240 |
-1.1685 |
-0.2363 |
|
-1.0029 |
2.1110 |
-0.2363 |
| H12 |
1.1800 |
-0.6812 |
1.2940 |
|
-0.5847 |
1.2307 |
1.2940 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3034 |
2.3034 |
1.4169 |
1.4169 |
2.7207 |
1.0920 |
1.1088 |
3.2429 |
2.5817 |
3.2429 |
2.5817 |
| C2 |
2.3034 |
| 2.3034 |
1.4169 |
2.7207 |
1.4169 |
3.2429 |
2.5817 |
1.0920 |
1.1088 |
3.2429 |
2.5817 |
| C3 |
2.3034 |
2.3034 |
| 2.7207 |
1.4169 |
1.4169 |
3.2429 |
2.5817 |
3.2429 |
2.5817 |
1.0920 |
1.1088 |
| O4 |
1.4169 |
1.4169 |
2.7207 |
| 2.3419 |
2.3419 |
2.0326 |
2.0719 |
2.0326 |
2.0719 |
3.6894 |
3.1336 |
| O5 |
1.4169 |
2.7207 |
1.4169 |
2.3419 |
| 2.3419 |
2.0326 |
2.0719 |
3.6894 |
3.1336 |
2.0326 |
2.0719 |
| O6 |
2.7207 |
1.4169 |
1.4169 |
2.3419 |
2.3419 |
| 3.6894 |
3.1336 |
2.0326 |
2.0719 |
2.0326 |
2.0719 |
| H7 |
1.0920 |
3.2429 |
3.2429 |
2.0326 |
2.0326 |
3.6894 |
| 1.8142 |
4.0480 |
3.5839 |
4.0480 |
3.5839 |
| H8 |
1.1088 |
2.5817 |
2.5817 |
2.0719 |
2.0719 |
3.1336 |
1.8142 |
| 3.5839 |
2.3599 |
3.5839 |
2.3599 |
| H9 |
3.2429 |
1.0920 |
3.2429 |
2.0326 |
3.6894 |
2.0326 |
4.0480 |
3.5839 |
| 1.8142 |
4.0480 |
3.5839 |
| H10 |
2.5817 |
1.1088 |
2.5817 |
2.0719 |
3.1336 |
2.0719 |
3.5839 |
2.3599 |
1.8142 |
| 3.5839 |
2.3599 |
| H11 |
3.2429 |
3.2429 |
1.0920 |
3.6894 |
2.0326 |
2.0326 |
4.0480 |
3.5839 |
4.0480 |
3.5839 |
| 1.8142 |
| H12 |
2.5817 |
2.5817 |
1.1088 |
3.1336 |
2.0719 |
2.0719 |
3.5839 |
2.3599 |
3.5839 |
2.3599 |
1.8142 |
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Maximum atom distance is 4.0480Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.750 |
|
C1 |
O5 |
C3 |
108.750 |
|
C2 |
O6 |
C3 |
108.750 |
|
O4 |
C1 |
O5 |
111.466 |
|
O4 |
C2 |
O6 |
111.466 |
|
O5 |
C3 |
O6 |
111.466 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
107.516 |
|
O4 |
C1 |
H8 |
109.636 |
|
O4 |
C2 |
H9 |
107.516 |
|
O4 |
C2 |
H10 |
109.636 |
|
O5 |
C1 |
H7 |
107.516 |
|
O5 |
C1 |
H8 |
109.636 |
|
O5 |
C3 |
H11 |
107.516 |
|
O5 |
C3 |
H12 |
109.636 |
|
O6 |
C2 |
H9 |
107.516 |
|
O6 |
C2 |
H10 |
109.636 |
|
O6 |
C3 |
H11 |
107.516 |
|
O6 |
C3 |
H12 |
109.636 |
|
H7 |
C1 |
H8 |
111.044 |
|
H9 |
C2 |
H10 |
111.044 |
|
H11 |
C3 |
H12 |
111.044 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.