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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
mPW1PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.0659 |
|
1.0659 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.0735 |
|
-1.0735 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.0288 |
0.0659 |
|
0.0659 |
1.0288 |
0.0000 |
| C4 |
0.0000 |
-1.0288 |
0.0659 |
|
0.0659 |
-1.0288 |
0.0000 |
| H5 |
0.8898 |
0.0000 |
-1.7051 |
|
-1.7051 |
0.0000 |
0.8898 |
| H6 |
-0.8898 |
0.0000 |
-1.7051 |
|
-1.7051 |
0.0000 |
-0.8898 |
| H7 |
0.8913 |
1.6638 |
0.1333 |
|
0.1333 |
1.6638 |
0.8913 |
| H8 |
-0.8913 |
1.6638 |
0.1333 |
|
0.1333 |
1.6638 |
-0.8913 |
| H9 |
-0.8913 |
-1.6638 |
0.1333 |
|
0.1333 |
-1.6638 |
-0.8913 |
| H10 |
0.8913 |
-1.6638 |
0.1333 |
|
0.1333 |
-1.6638 |
0.8913 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| O1 |
| 2.1395 |
1.4348 |
1.4348 |
2.9104 |
2.9104 |
2.1053 |
2.1053 |
2.1053 |
2.1053 |
| C2 |
2.1395 |
|
1.5352 |
1.5352 |
1.0912 |
1.0912 |
2.2403 |
2.2403 |
2.2403 |
2.2403 |
| C3 |
1.4348 |
1.5352 |
| 2.0577 |
2.2331 |
2.2331 |
1.0964 |
1.0964 |
2.8371 |
2.8371 |
| C4 |
1.4348 |
1.5352 |
2.0577 |
| 2.2331 |
2.2331 |
2.8371 |
2.8371 |
1.0964 |
1.0964 |
| H5 |
2.9104 |
1.0912 |
2.2331 |
2.2331 |
| 1.7796 |
2.4795 |
3.0529 |
3.0529 |
2.4795 |
| H6 |
2.9104 |
1.0912 |
2.2331 |
2.2331 |
1.7796 |
| 3.0529 |
2.4795 |
2.4795 |
3.0529 |
| H7 |
2.1053 |
2.2403 |
1.0964 |
2.8371 |
2.4795 |
3.0529 |
| 1.7826 |
3.7750 |
3.3276 |
| H8 |
2.1053 |
2.2403 |
1.0964 |
2.8371 |
3.0529 |
2.4795 |
1.7826 |
| 3.3276 |
3.7750 |
| H9 |
2.1053 |
2.2403 |
2.8371 |
1.0964 |
3.0529 |
2.4795 |
3.7750 |
3.3276 |
| 1.7826 |
| H10 |
2.1053 |
2.2403 |
2.8371 |
1.0964 |
2.4795 |
3.0529 |
3.3276 |
3.7750 |
1.7826 |
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Maximum atom distance is 3.7750Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C2 |
92.107 |
|
O1 |
C4 |
C2 |
92.107 |
|
C3 |
O1 |
C4 |
91.626 |
|
C3 |
C2 |
C4 |
84.160 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
111.866 |
|
O1 |
C3 |
H8 |
111.866 |
|
O1 |
C4 |
H9 |
111.866 |
|
O1 |
C4 |
H10 |
111.866 |
|
C2 |
C3 |
H7 |
115.705 |
|
C2 |
C3 |
H8 |
115.705 |
|
C2 |
C4 |
H9 |
115.705 |
|
C2 |
C4 |
H10 |
115.705 |
|
C3 |
C2 |
H5 |
115.443 |
|
C3 |
C2 |
H6 |
115.443 |
|
C4 |
C2 |
H5 |
115.443 |
|
C4 |
C2 |
H6 |
115.443 |
|
H5 |
C2 |
H6 |
109.264 |
|
H7 |
C3 |
H8 |
108.762 |
|
H9 |
C4 |
H10 |
108.762 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.