|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H6O (Oxetane)
1A' CS
1910171554
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 INChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N
B2PLYP/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.1584 |
-1.0624 |
0.0000 |
|
-1.0724 |
0.0000 |
0.0622 |
| C2 |
-0.0428 |
1.0738 |
0.0000 |
|
1.0733 |
0.0000 |
0.0540 |
| C3 |
-0.0428 |
-0.0641 |
1.0367 |
|
-0.0600 |
1.0367 |
-0.0484 |
| C4 |
-0.0428 |
-0.0641 |
-1.0367 |
|
-0.0600 |
-1.0367 |
-0.0484 |
| H5 |
0.8685 |
1.6712 |
0.0000 |
|
1.5863 |
0.0000 |
1.0153 |
| H6 |
-0.9100 |
1.7337 |
0.0000 |
|
1.8085 |
0.0000 |
-0.7503 |
| H7 |
0.7698 |
-0.0744 |
1.7663 |
|
-0.1433 |
1.7663 |
0.7599 |
| H8 |
-0.9970 |
-0.2149 |
1.5512 |
|
-0.1243 |
1.5512 |
-1.0123 |
| H9 |
0.7698 |
-0.0744 |
-1.7663 |
|
-0.1433 |
-1.7663 |
0.7599 |
| H10 |
-0.9970 |
-0.2149 |
-1.5512 |
|
-0.1243 |
-1.5512 |
-1.0123 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| O1 |
| 2.1457 |
1.4532 |
1.4532 |
2.8244 |
2.9933 |
2.1142 |
2.1118 |
2.1142 |
2.1118 |
| C2 |
2.1457 |
|
1.5394 |
1.5394 |
1.0897 |
1.0897 |
2.2580 |
2.2310 |
2.2580 |
2.2310 |
| C3 |
1.4532 |
1.5394 |
| 2.0734 |
2.2174 |
2.2492 |
1.0921 |
1.0945 |
2.9185 |
2.7624 |
| C4 |
1.4532 |
1.5394 |
2.0734 |
| 2.2174 |
2.2492 |
2.9185 |
2.7624 |
1.0921 |
1.0945 |
| H5 |
2.8244 |
1.0897 |
2.2174 |
2.2174 |
| 1.7796 |
2.4853 |
3.0731 |
2.4853 |
3.0731 |
| H6 |
2.9933 |
1.0897 |
2.2492 |
2.2492 |
1.7796 |
| 3.0349 |
2.4922 |
3.0349 |
2.4922 |
| H7 |
2.1142 |
2.2580 |
1.0921 |
2.9185 |
2.4853 |
3.0349 |
| 1.7854 |
3.5327 |
3.7613 |
| H8 |
2.1118 |
2.2310 |
1.0945 |
2.7624 |
3.0731 |
2.4922 |
1.7854 |
| 3.7613 |
3.1025 |
| H9 |
2.1142 |
2.2580 |
2.9185 |
1.0921 |
2.4853 |
3.0349 |
3.5327 |
3.7613 |
| 1.7854 |
| H10 |
2.1118 |
2.2310 |
2.7624 |
1.0945 |
3.0731 |
2.4922 |
3.7613 |
3.1025 |
1.7854 |
|
Maximum atom distance is 3.7613Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C2 |
91.568 |
|
O1 |
C4 |
C2 |
91.568 |
|
C3 |
O1 |
C4 |
91.023 |
|
C3 |
C2 |
C4 |
84.670 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
111.539 |
|
O1 |
C3 |
H8 |
111.190 |
|
O1 |
C4 |
H9 |
111.539 |
|
O1 |
C4 |
H10 |
111.190 |
|
C2 |
C3 |
H7 |
117.183 |
|
C2 |
C3 |
H8 |
114.735 |
|
C2 |
C4 |
H9 |
117.183 |
|
C2 |
C4 |
H10 |
114.735 |
|
C3 |
C2 |
H5 |
113.909 |
|
C3 |
C2 |
H6 |
116.593 |
|
C4 |
C2 |
H5 |
113.909 |
|
C4 |
C2 |
H6 |
116.593 |
|
H5 |
C2 |
H6 |
109.482 |
|
H7 |
C3 |
H8 |
109.469 |
|
H9 |
C4 |
H10 |
109.469 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.