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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 C2H4O3 (1,2,3-trioxolane)
1A' CS
1910171554
InChI=1S/C2H4O3/c1-2-4-5-3-1/h1-2H2 INChIKey=MAAKQSASDHJHIR-UHFFFAOYSA-N
B3PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.5480 |
-1.0494 |
0.0000 |
|
0.0000 |
-1.1494 |
-0.2837 |
| O2 |
0.1360 |
-0.4868 |
1.1007 |
|
1.1007 |
-0.4407 |
0.2475 |
| O3 |
0.1360 |
-0.4868 |
-1.1007 |
|
-1.1007 |
-0.4407 |
0.2475 |
| C4 |
0.1360 |
0.8953 |
0.7763 |
|
0.7763 |
0.9020 |
-0.0801 |
| C5 |
0.1360 |
0.8953 |
-0.7763 |
|
-0.7763 |
0.9020 |
-0.0801 |
| H6 |
1.0396 |
1.3209 |
1.2136 |
|
1.2136 |
1.5297 |
0.6969 |
| H7 |
1.0396 |
1.3209 |
-1.2136 |
|
-1.2136 |
1.5297 |
0.6969 |
| H8 |
-0.7515 |
1.3991 |
1.1726 |
|
1.1726 |
1.1811 |
-1.0618 |
| H9 |
-0.7515 |
1.3991 |
-1.1726 |
|
-1.1726 |
1.1811 |
-1.0618 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4128 |
1.4128 |
2.2027 |
2.2027 |
3.1003 |
3.1003 |
2.7224 |
2.7224 |
| O2 |
1.4128 |
| 2.2015 |
1.4196 |
2.3309 |
2.0241 |
3.0725 |
2.0856 |
3.0842 |
| O3 |
1.4128 |
2.2015 |
| 2.3309 |
1.4196 |
3.0725 |
2.0241 |
3.0842 |
2.0856 |
| C4 |
2.2027 |
1.4196 |
2.3309 |
|
1.5526 |
1.0904 |
2.2265 |
1.0948 |
2.1999 |
| C5 |
2.2027 |
2.3309 |
1.4196 |
1.5526 |
| 2.2265 |
1.0904 |
2.1999 |
1.0948 |
| H6 |
3.1003 |
2.0241 |
3.0725 |
1.0904 |
2.2265 |
| 2.4271 |
1.7934 |
2.9846 |
| H7 |
3.1003 |
3.0725 |
2.0241 |
2.2265 |
1.0904 |
2.4271 |
| 2.9846 |
1.7934 |
| H8 |
2.7224 |
2.0856 |
3.0842 |
1.0948 |
2.1999 |
1.7934 |
2.9846 |
| 2.3451 |
| H9 |
2.7224 |
3.0842 |
2.0856 |
2.1999 |
1.0948 |
2.9846 |
1.7934 |
2.3451 |
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Maximum atom distance is 3.1003Å
between atoms O1 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O2 |
C4 |
102.099 |
|
O1 |
O3 |
C5 |
102.099 |
|
O2 |
O1 |
O3 |
102.358 |
|
O2 |
C4 |
C5 |
103.212 |
|
O3 |
C5 |
C4 |
103.212 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
H6 |
106.763 |
|
O2 |
C4 |
H8 |
111.428 |
|
O3 |
C5 |
H7 |
106.763 |
|
O3 |
C5 |
H9 |
111.428 |
|
C4 |
C5 |
H7 |
113.642 |
|
C4 |
C5 |
H9 |
111.220 |
|
C5 |
C4 |
H6 |
113.642 |
|
C5 |
C4 |
H8 |
111.220 |
|
H6 |
C4 |
H8 |
110.303 |
|
H7 |
C5 |
H9 |
110.303 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.