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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 C3H6O (Oxetane)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 INChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N
HSEh1PBE/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.0678 |
|
1.0678 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.0723 |
|
-1.0723 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.0339 |
0.0631 |
|
0.0631 |
1.0339 |
0.0000 |
| C4 |
0.0000 |
-1.0339 |
0.0631 |
|
0.0631 |
-1.0339 |
0.0000 |
| H5 |
0.8939 |
0.0000 |
-1.7050 |
|
-1.7050 |
0.0000 |
0.8939 |
| H6 |
-0.8939 |
0.0000 |
-1.7050 |
|
-1.7050 |
0.0000 |
-0.8939 |
| H7 |
0.8969 |
1.6675 |
0.1360 |
|
0.1360 |
1.6675 |
0.8969 |
| H8 |
-0.8969 |
1.6675 |
0.1360 |
|
0.1360 |
1.6675 |
-0.8969 |
| H9 |
-0.8969 |
-1.6675 |
0.1360 |
|
0.1360 |
-1.6675 |
-0.8969 |
| H10 |
0.8969 |
-1.6675 |
0.1360 |
|
0.1360 |
-1.6675 |
0.8969 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| O1 |
| 2.1401 |
1.4417 |
1.4417 |
2.9134 |
2.9134 |
2.1103 |
2.1103 |
2.1103 |
2.1103 |
| C2 |
2.1401 |
|
1.5356 |
1.5356 |
1.0951 |
1.0951 |
2.2461 |
2.2461 |
2.2461 |
2.2461 |
| C3 |
1.4417 |
1.5356 |
| 2.0679 |
2.2348 |
2.2348 |
1.1005 |
1.1005 |
2.8474 |
2.8474 |
| C4 |
1.4417 |
1.5356 |
2.0679 |
| 2.2348 |
2.2348 |
2.8474 |
2.8474 |
1.1005 |
1.1005 |
| H5 |
2.9134 |
1.0951 |
2.2348 |
2.2348 |
| 1.7877 |
2.4839 |
3.0621 |
3.0621 |
2.4839 |
| H6 |
2.9134 |
1.0951 |
2.2348 |
2.2348 |
1.7877 |
| 3.0621 |
2.4839 |
2.4839 |
3.0621 |
| H7 |
2.1103 |
2.2461 |
1.1005 |
2.8474 |
2.4839 |
3.0621 |
| 1.7937 |
3.7868 |
3.3351 |
| H8 |
2.1103 |
2.2461 |
1.1005 |
2.8474 |
3.0621 |
2.4839 |
1.7937 |
| 3.3351 |
3.7868 |
| H9 |
2.1103 |
2.2461 |
2.8474 |
1.1005 |
3.0621 |
2.4839 |
3.7868 |
3.3351 |
| 1.7937 |
| H10 |
2.1103 |
2.2461 |
2.8474 |
1.1005 |
2.4839 |
3.0621 |
3.3351 |
3.7868 |
1.7937 |
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Maximum atom distance is 3.7868Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C2 |
91.857 |
|
O1 |
C4 |
C2 |
91.857 |
|
C3 |
O1 |
C4 |
91.640 |
|
C3 |
C2 |
C4 |
84.646 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
111.515 |
|
O1 |
C3 |
H8 |
111.515 |
|
O1 |
C4 |
H9 |
111.515 |
|
O1 |
C4 |
H10 |
111.515 |
|
C2 |
C3 |
H7 |
115.888 |
|
C2 |
C3 |
H8 |
115.888 |
|
C2 |
C4 |
H9 |
115.888 |
|
C2 |
C4 |
H10 |
115.888 |
|
C3 |
C2 |
H5 |
115.288 |
|
C3 |
C2 |
H6 |
115.288 |
|
C4 |
C2 |
H5 |
115.288 |
|
C4 |
C2 |
H6 |
115.288 |
|
H5 |
C2 |
H6 |
109.414 |
|
H7 |
C3 |
H8 |
109.164 |
|
H9 |
C4 |
H10 |
109.164 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.