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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(T)/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.1870 |
-1.0600 |
0.0000 |
|
0.0001 |
-0.1870 |
-1.0600 |
| C2 |
0.0505 |
1.0749 |
0.0000 |
|
-0.0000 |
0.0505 |
1.0749 |
| C3 |
0.0505 |
-0.0668 |
1.0358 |
|
1.0358 |
0.0511 |
-0.0668 |
| C4 |
0.0505 |
-0.0668 |
-1.0358 |
|
-1.0358 |
0.0499 |
-0.0668 |
| H5 |
0.9174 |
1.7456 |
0.0000 |
|
-0.0005 |
0.9174 |
1.7456 |
| H6 |
-0.8706 |
1.6690 |
0.0000 |
|
0.0005 |
-0.8706 |
1.6690 |
| H7 |
1.0192 |
-0.2271 |
1.5351 |
|
1.5345 |
1.0201 |
-0.2271 |
| H8 |
-0.7491 |
-0.0643 |
1.7895 |
|
1.7899 |
-0.7481 |
-0.0643 |
| H9 |
1.0192 |
-0.2271 |
-1.5351 |
|
-1.5356 |
1.0184 |
-0.2271 |
| H10 |
-0.7491 |
-0.0643 |
-1.7895 |
|
-1.7891 |
-0.7501 |
-0.0643 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| O1 |
| 2.1481 |
1.4546 |
1.4546 |
3.0152 |
2.8133 |
2.1226 |
2.1236 |
2.1226 |
2.1236 |
| C2 |
2.1481 |
|
1.5415 |
1.5415 |
1.0960 |
1.0961 |
2.2338 |
2.2670 |
2.2338 |
2.2670 |
| C3 |
1.4546 |
1.5415 |
| 2.0716 |
2.2603 |
2.2213 |
1.1015 |
1.0989 |
2.7520 |
2.9363 |
| C4 |
1.4546 |
1.5415 |
2.0716 |
| 2.2603 |
2.2213 |
2.7520 |
2.9363 |
1.1015 |
1.0989 |
| H5 |
3.0152 |
1.0960 |
2.2603 |
2.2603 |
| 1.7896 |
2.5016 |
3.0422 |
2.5016 |
3.0422 |
| H6 |
2.8133 |
1.0961 |
2.2213 |
2.2213 |
1.7896 |
| 3.0859 |
2.4943 |
3.0859 |
2.4943 |
| H7 |
2.1226 |
2.2338 |
1.1015 |
2.7520 |
2.5016 |
3.0859 |
| 1.7939 |
3.0701 |
3.7691 |
| H8 |
2.1236 |
2.2670 |
1.0989 |
2.9363 |
3.0422 |
2.4943 |
1.7939 |
| 3.7691 |
3.5790 |
| H9 |
2.1226 |
2.2338 |
2.7520 |
1.1015 |
2.5016 |
3.0859 |
3.0701 |
3.7691 |
| 1.7939 |
| H10 |
2.1236 |
2.2670 |
2.9363 |
1.0989 |
3.0422 |
2.4943 |
3.7691 |
3.5790 |
1.7939 |
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Maximum atom distance is 3.7691Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C2 |
91.561 |
|
O1 |
C4 |
C2 |
91.561 |
|
C3 |
O1 |
C4 |
90.811 |
|
C3 |
C2 |
C4 |
84.431 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
111.533 |
|
O1 |
C3 |
H8 |
111.787 |
|
O1 |
C4 |
H9 |
111.533 |
|
O1 |
C4 |
H10 |
111.787 |
|
C2 |
C3 |
H7 |
114.350 |
|
C2 |
C3 |
H8 |
117.335 |
|
C2 |
C4 |
H9 |
114.350 |
|
C2 |
C4 |
H10 |
117.335 |
|
C3 |
C2 |
H5 |
116.950 |
|
C3 |
C2 |
H6 |
113.667 |
|
C4 |
C2 |
H5 |
116.950 |
|
C4 |
C2 |
H6 |
113.667 |
|
H5 |
C2 |
H6 |
109.449 |
|
H7 |
C3 |
H8 |
109.230 |
|
H9 |
C4 |
H10 |
109.230 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.