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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 C2H4O3 (trioxolane124)
1A C2
1910171554
InChI=1S/C2H4O3/c1-3-2-5-4-1/h1-2H2 INChIKey=RZYIPLSVRHWROD-UHFFFAOYSA-N
MP2=FULL/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.1919 |
|
1.1747 |
0.2017 |
0.0000 |
| C2 |
0.0000 |
1.1191 |
0.3191 |
|
0.1250 |
1.1570 |
0.0000 |
| C3 |
0.0000 |
-1.1191 |
0.3191 |
|
0.5039 |
-1.0490 |
0.0000 |
| O4 |
-0.3944 |
-0.6241 |
-0.9469 |
|
-0.8276 |
-0.7754 |
-0.3944 |
| O5 |
0.3944 |
0.6241 |
-0.9469 |
|
-1.0389 |
0.4548 |
0.3944 |
| H6 |
-0.9983 |
1.5576 |
0.2751 |
|
0.0075 |
1.5817 |
-0.9983 |
| H7 |
0.9983 |
-1.5576 |
0.2751 |
|
0.5348 |
-1.4886 |
0.9983 |
| H8 |
0.7548 |
1.8428 |
0.6182 |
|
0.2974 |
1.9209 |
0.7548 |
| H9 |
-0.7548 |
-1.8428 |
0.6182 |
|
0.9212 |
-1.7116 |
-0.7548 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4192 |
1.4192 |
2.2627 |
2.2627 |
2.0647 |
2.0647 |
2.0724 |
2.0724 |
| C2 |
1.4192 |
| 2.2383 |
2.1903 |
1.4154 |
1.0912 |
2.8572 |
1.0876 |
3.0712 |
| C3 |
1.4192 |
2.2383 |
|
1.4154 |
2.1903 |
2.8572 |
1.0912 |
3.0712 |
1.0876 |
| O4 |
2.2627 |
2.1903 |
1.4154 |
|
1.4766 |
2.5726 |
2.0747 |
3.1395 |
2.0161 |
| O5 |
2.2627 |
1.4154 |
2.1903 |
1.4766 |
| 2.0747 |
2.5726 |
2.0161 |
3.1395 |
| H6 |
2.0647 |
1.0912 |
2.8572 |
2.5726 |
2.0747 |
| 3.7001 |
1.8089 |
3.4264 |
| H7 |
2.0647 |
2.8572 |
1.0912 |
2.0747 |
2.5726 |
3.7001 |
| 3.4264 |
1.8089 |
| H8 |
2.0724 |
1.0876 |
3.0712 |
3.1395 |
2.0161 |
1.8089 |
3.4264 |
| 3.9828 |
| H9 |
2.0724 |
3.0712 |
1.0876 |
2.0161 |
3.1395 |
3.4264 |
1.8089 |
3.9828 |
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Maximum atom distance is 3.9828Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
74.208 |
|
O1 |
C3 |
O5 |
74.208 |
|
C2 |
O1 |
C3 |
104.099 |
|
C2 |
O4 |
O5 |
39.734 |
|
C3 |
O5 |
O4 |
39.734 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
109.976 |
|
O1 |
C2 |
H8 |
110.827 |
|
O1 |
C3 |
H7 |
109.976 |
|
O1 |
C3 |
H9 |
110.827 |
|
O4 |
C2 |
H6 |
97.574 |
|
O4 |
C2 |
H8 |
144.442 |
|
O5 |
C3 |
H7 |
97.574 |
|
O5 |
C3 |
H9 |
144.442 |
|
H6 |
C2 |
H8 |
112.246 |
|
H7 |
C3 |
H9 |
112.246 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.