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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)
1A' CS
1910171554
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 INChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N
QCISD/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.1405 |
-1.0586 |
0.0000 |
|
-1.0665 |
0.0000 |
0.0557 |
| C2 |
-0.0379 |
1.0733 |
0.0000 |
|
1.0729 |
0.0000 |
0.0477 |
| C3 |
-0.0379 |
-0.0663 |
1.0345 |
|
-0.0631 |
1.0345 |
-0.0431 |
| C4 |
-0.0379 |
-0.0663 |
-1.0345 |
|
-0.0631 |
-1.0345 |
-0.0431 |
| H5 |
0.8716 |
1.6692 |
0.0000 |
|
1.5945 |
0.0000 |
1.0019 |
| H6 |
-0.9065 |
1.7271 |
0.0000 |
|
1.7938 |
0.0000 |
-0.7660 |
| H7 |
0.7828 |
-0.0797 |
1.7520 |
|
-0.1418 |
1.7520 |
0.7740 |
| H8 |
-0.9858 |
-0.2061 |
1.5593 |
|
-0.1269 |
1.5593 |
-0.9991 |
| H9 |
0.7828 |
-0.0797 |
-1.7520 |
|
-0.1418 |
-1.7520 |
0.7740 |
| H10 |
-0.9858 |
-0.2061 |
-1.5593 |
|
-0.1269 |
-1.5593 |
-0.9991 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| O1 |
| 2.1394 |
1.4445 |
1.4445 |
2.8241 |
2.9759 |
2.1072 |
2.1040 |
2.1072 |
2.1040 |
| C2 |
2.1394 |
|
1.5391 |
1.5391 |
1.0874 |
1.0871 |
2.2523 |
2.2287 |
2.2523 |
2.2287 |
| C3 |
1.4445 |
1.5391 |
| 2.0689 |
2.2157 |
2.2451 |
1.0903 |
1.0925 |
2.9049 |
2.7651 |
| C4 |
1.4445 |
1.5391 |
2.0689 |
| 2.2157 |
2.2451 |
2.9049 |
2.7651 |
1.0903 |
1.0925 |
| H5 |
2.8241 |
1.0874 |
2.2157 |
2.2157 |
| 1.7791 |
2.4771 |
3.0657 |
2.4771 |
3.0657 |
| H6 |
2.9759 |
1.0871 |
2.2451 |
2.2451 |
1.7791 |
| 3.0311 |
2.4849 |
3.0311 |
2.4849 |
| H7 |
2.1072 |
2.2523 |
1.0903 |
2.9049 |
2.4771 |
3.0311 |
| 1.7836 |
3.5040 |
3.7562 |
| H8 |
2.1040 |
2.2287 |
1.0925 |
2.7651 |
3.0657 |
2.4849 |
1.7836 |
| 3.7562 |
3.1186 |
| H9 |
2.1072 |
2.2523 |
2.9049 |
1.0903 |
2.4771 |
3.0311 |
3.5040 |
3.7562 |
| 1.7836 |
| H10 |
2.1040 |
2.2287 |
2.7651 |
1.0925 |
3.0657 |
2.4849 |
3.7562 |
3.1186 |
1.7836 |
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Maximum atom distance is 3.7562Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C2 |
91.566 |
|
O1 |
C4 |
C2 |
91.566 |
|
C3 |
O1 |
C4 |
91.471 |
|
C3 |
C2 |
C4 |
84.461 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
111.709 |
|
O1 |
C3 |
H8 |
111.301 |
|
O1 |
C4 |
H9 |
111.709 |
|
O1 |
C4 |
H10 |
111.301 |
|
C2 |
C3 |
H7 |
116.837 |
|
C2 |
C3 |
H8 |
114.688 |
|
C2 |
C4 |
H9 |
116.837 |
|
C2 |
C4 |
H10 |
114.688 |
|
C3 |
C2 |
H5 |
113.939 |
|
C3 |
C2 |
H6 |
116.441 |
|
C4 |
C2 |
H5 |
113.939 |
|
C4 |
C2 |
H6 |
116.441 |
|
H5 |
C2 |
H6 |
109.803 |
|
H7 |
C3 |
H8 |
109.596 |
|
H9 |
C4 |
H10 |
109.596 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.