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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
MP2=FULL/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.2206 |
-1.0446 |
0.0000 |
|
0.0312 |
0.2184 |
-1.0446 |
| C2 |
-0.0595 |
1.0703 |
0.0000 |
|
-0.0084 |
-0.0589 |
1.0703 |
| C3 |
-0.0595 |
-0.0703 |
1.0223 |
|
1.0036 |
-0.2036 |
-0.0703 |
| C4 |
-0.0595 |
-0.0703 |
-1.0223 |
|
-1.0204 |
0.0858 |
-0.0703 |
| H5 |
0.8627 |
1.6437 |
0.0000 |
|
0.1221 |
0.8540 |
1.6437 |
| H6 |
-0.9151 |
1.7388 |
0.0000 |
|
-0.1295 |
-0.9059 |
1.7388 |
| H7 |
0.7116 |
-0.0553 |
1.7926 |
|
1.8753 |
0.4507 |
-0.0553 |
| H8 |
-1.0324 |
-0.2469 |
1.4885 |
|
1.3274 |
-1.2327 |
-0.2469 |
| H9 |
0.7116 |
-0.0553 |
-1.7926 |
|
-1.6738 |
0.9581 |
-0.0553 |
| H10 |
-1.0324 |
-0.2469 |
-1.4885 |
|
-1.6196 |
-0.8113 |
-0.2469 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| O1 |
| 2.1334 |
1.4397 |
1.4397 |
2.7639 |
3.0062 |
2.1055 |
2.1028 |
2.1055 |
2.1028 |
| C2 |
2.1334 |
|
1.5317 |
1.5317 |
1.0859 |
1.0858 |
2.2528 |
2.2130 |
2.2528 |
2.2130 |
| C3 |
1.4397 |
1.5317 |
| 2.0446 |
2.1985 |
2.2472 |
1.0900 |
1.0932 |
2.9186 |
2.6985 |
| C4 |
1.4397 |
1.5317 |
2.0446 |
| 2.1985 |
2.2472 |
2.9186 |
2.6985 |
1.0900 |
1.0932 |
| H5 |
2.7639 |
1.0859 |
2.1985 |
2.1985 |
| 1.7803 |
2.4745 |
3.0629 |
2.4745 |
3.0629 |
| H6 |
3.0062 |
1.0858 |
2.2472 |
2.2472 |
1.7803 |
| 3.0130 |
2.4844 |
3.0130 |
2.4844 |
| H7 |
2.1055 |
2.2528 |
1.0900 |
2.9186 |
2.4745 |
3.0130 |
| 1.7806 |
3.5852 |
3.7207 |
| H8 |
2.1028 |
2.2130 |
1.0932 |
2.6985 |
3.0629 |
2.4844 |
1.7806 |
| 3.7207 |
2.9769 |
| H9 |
2.1055 |
2.2528 |
2.9186 |
1.0900 |
2.4745 |
3.0130 |
3.5852 |
3.7207 |
| 1.7806 |
| H10 |
2.1028 |
2.2130 |
2.6985 |
1.0932 |
3.0629 |
2.4844 |
3.7207 |
2.9769 |
1.7806 |
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Maximum atom distance is 3.7207Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C2 |
91.721 |
|
O1 |
C4 |
C2 |
91.721 |
|
C3 |
O1 |
C4 |
90.479 |
|
C3 |
C2 |
C4 |
83.738 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
111.929 |
|
O1 |
C3 |
H8 |
111.506 |
|
O1 |
C4 |
H9 |
111.929 |
|
O1 |
C4 |
H10 |
111.506 |
|
C2 |
C3 |
H7 |
117.480 |
|
C2 |
C3 |
H8 |
113.887 |
|
C2 |
C4 |
H9 |
117.480 |
|
C2 |
C4 |
H10 |
113.887 |
|
C3 |
C2 |
H5 |
113.155 |
|
C3 |
C2 |
H6 |
117.289 |
|
C4 |
C2 |
H5 |
113.155 |
|
C4 |
C2 |
H6 |
117.289 |
|
H5 |
C2 |
H6 |
110.126 |
|
H7 |
C3 |
H8 |
109.294 |
|
H9 |
C4 |
H10 |
109.294 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.