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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2/3-21G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3691 |
0.1925 |
|
0.0000 |
-1.3691 |
-0.1924 |
| C2 |
-1.1857 |
-0.6845 |
0.1925 |
|
-1.1857 |
0.6845 |
-0.1925 |
| C3 |
1.1857 |
-0.6845 |
0.1925 |
|
1.1857 |
0.6845 |
-0.1925 |
| O4 |
-1.2127 |
0.7002 |
-0.2763 |
|
-1.2127 |
-0.7002 |
0.2763 |
| O5 |
1.2127 |
0.7002 |
-0.2763 |
|
1.2127 |
-0.7002 |
0.2763 |
| O6 |
0.0000 |
-1.4004 |
-0.2763 |
|
-0.0000 |
1.4004 |
0.2763 |
| H7 |
0.0000 |
2.3656 |
-0.2394 |
|
0.0000 |
-2.3656 |
0.2394 |
| H8 |
0.0000 |
1.3997 |
1.2949 |
|
0.0000 |
-1.3997 |
-1.2949 |
| H9 |
-2.0487 |
-1.1828 |
-0.2394 |
|
-2.0487 |
1.1828 |
0.2394 |
| H10 |
-1.2121 |
-0.6998 |
1.2949 |
|
-1.2121 |
0.6998 |
-1.2949 |
| H11 |
2.0487 |
-1.1828 |
-0.2394 |
|
2.0487 |
1.1828 |
0.2394 |
| H12 |
1.2121 |
-0.6998 |
1.2949 |
|
1.2121 |
0.6998 |
-1.2949 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.3713 |
2.3713 |
1.4621 |
1.4621 |
2.8088 |
1.0861 |
1.1029 |
3.3009 |
2.6391 |
3.3009 |
2.6391 |
| C2 |
2.3713 |
| 2.3713 |
1.4621 |
2.8088 |
1.4621 |
3.3009 |
2.6391 |
1.0861 |
1.1029 |
3.3009 |
2.6391 |
| C3 |
2.3713 |
2.3713 |
| 2.8088 |
1.4621 |
1.4621 |
3.3009 |
2.6391 |
3.3009 |
2.6391 |
1.0861 |
1.1029 |
| O4 |
1.4621 |
1.4621 |
2.8088 |
| 2.4255 |
2.4255 |
2.0605 |
2.1044 |
2.0605 |
2.1044 |
3.7661 |
3.2107 |
| O5 |
1.4621 |
2.8088 |
1.4621 |
2.4255 |
| 2.4255 |
2.0605 |
2.1044 |
3.7661 |
3.2107 |
2.0605 |
2.1044 |
| O6 |
2.8088 |
1.4621 |
1.4621 |
2.4255 |
2.4255 |
| 3.7661 |
3.2107 |
2.0605 |
2.1044 |
2.0605 |
2.1044 |
| H7 |
1.0861 |
3.3009 |
3.3009 |
2.0605 |
2.0605 |
3.7661 |
| 1.8130 |
4.0973 |
3.6360 |
4.0973 |
3.6360 |
| H8 |
1.1029 |
2.6391 |
2.6391 |
2.1044 |
2.1044 |
3.2107 |
1.8130 |
| 3.6360 |
2.4243 |
3.6360 |
2.4243 |
| H9 |
3.3009 |
1.0861 |
3.3009 |
2.0605 |
3.7661 |
2.0605 |
4.0973 |
3.6360 |
| 1.8130 |
4.0974 |
3.6360 |
| H10 |
2.6391 |
1.1029 |
2.6391 |
2.1044 |
3.2107 |
2.1044 |
3.6360 |
2.4243 |
1.8130 |
| 3.6360 |
2.4243 |
| H11 |
3.3009 |
3.3009 |
1.0861 |
3.7661 |
2.0605 |
2.0605 |
4.0973 |
3.6360 |
4.0974 |
3.6360 |
| 1.8130 |
| H12 |
2.6391 |
2.6391 |
1.1029 |
3.2107 |
2.1044 |
2.1044 |
3.6360 |
2.4243 |
3.6360 |
2.4243 |
1.8130 |
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Maximum atom distance is 4.0974Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
108.369 |
|
C1 |
O5 |
C3 |
108.369 |
|
C2 |
O6 |
C3 |
108.368 |
|
O4 |
C1 |
O5 |
112.079 |
|
O4 |
C2 |
O6 |
112.079 |
|
O5 |
C3 |
O6 |
112.079 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
106.996 |
|
O4 |
C1 |
H8 |
109.459 |
|
O4 |
C2 |
H9 |
106.996 |
|
O4 |
C2 |
H10 |
109.459 |
|
O5 |
C1 |
H7 |
106.996 |
|
O5 |
C1 |
H8 |
109.459 |
|
O5 |
C3 |
H11 |
106.996 |
|
O5 |
C3 |
H12 |
109.459 |
|
O6 |
C2 |
H9 |
106.996 |
|
O6 |
C2 |
H10 |
109.459 |
|
O6 |
C3 |
H11 |
106.996 |
|
O6 |
C3 |
H12 |
109.459 |
|
H7 |
C1 |
H8 |
111.839 |
|
H9 |
C2 |
H10 |
111.839 |
|
H11 |
C3 |
H12 |
111.839 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.