|
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)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 INChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N
BLYP/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 |
1.0881 |
|
1.0881 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.0850 |
|
-1.0850 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.0477 |
0.0617 |
|
0.0617 |
1.0477 |
0.0000 |
| C4 |
0.0000 |
-1.0477 |
0.0617 |
|
0.0617 |
-1.0477 |
0.0000 |
| H5 |
0.8956 |
0.0000 |
-1.7224 |
|
-1.7224 |
0.0000 |
0.8956 |
| H6 |
-0.8956 |
0.0000 |
-1.7224 |
|
-1.7224 |
0.0000 |
-0.8956 |
| H7 |
0.8983 |
1.6888 |
0.1276 |
|
0.1276 |
1.6888 |
0.8983 |
| H8 |
-0.8983 |
1.6888 |
0.1276 |
|
0.1276 |
1.6888 |
-0.8983 |
| H9 |
-0.8983 |
-1.6888 |
0.1276 |
|
0.1276 |
-1.6888 |
-0.8983 |
| H10 |
0.8983 |
-1.6888 |
0.1276 |
|
0.1276 |
-1.6888 |
0.8983 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| O1 |
| 2.1731 |
1.4667 |
1.4667 |
2.9497 |
2.9497 |
2.1404 |
2.1404 |
2.1404 |
2.1404 |
| C2 |
2.1731 |
|
1.5533 |
1.5533 |
1.0992 |
1.0992 |
2.2648 |
2.2648 |
2.2648 |
2.2648 |
| C3 |
1.4667 |
1.5533 |
| 2.0954 |
2.2545 |
2.2545 |
1.1056 |
1.1056 |
2.8809 |
2.8809 |
| C4 |
1.4667 |
1.5533 |
2.0954 |
| 2.2545 |
2.2545 |
2.8809 |
2.8809 |
1.1056 |
1.1056 |
| H5 |
2.9497 |
1.0992 |
2.2545 |
2.2545 |
| 1.7912 |
2.5049 |
3.0810 |
3.0810 |
2.5049 |
| H6 |
2.9497 |
1.0992 |
2.2545 |
2.2545 |
1.7912 |
| 3.0810 |
2.5049 |
2.5049 |
3.0810 |
| H7 |
2.1404 |
2.2648 |
1.1056 |
2.8809 |
2.5049 |
3.0810 |
| 1.7966 |
3.8256 |
3.3775 |
| H8 |
2.1404 |
2.2648 |
1.1056 |
2.8809 |
3.0810 |
2.5049 |
1.7966 |
| 3.3775 |
3.8256 |
| H9 |
2.1404 |
2.2648 |
2.8809 |
1.1056 |
3.0810 |
2.5049 |
3.8256 |
3.3775 |
| 1.7966 |
| H10 |
2.1404 |
2.2648 |
2.8809 |
1.1056 |
2.5049 |
3.0810 |
3.3775 |
3.8256 |
1.7966 |
|
Maximum atom distance is 3.8256Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C2 |
91.995 |
|
O1 |
C4 |
C2 |
91.995 |
|
C3 |
O1 |
C4 |
91.176 |
|
C3 |
C2 |
C4 |
84.834 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
111.867 |
|
O1 |
C3 |
H8 |
111.867 |
|
O1 |
C4 |
H9 |
111.867 |
|
O1 |
C4 |
H10 |
111.867 |
|
C2 |
C3 |
H7 |
115.796 |
|
C2 |
C3 |
H8 |
115.796 |
|
C2 |
C4 |
H9 |
115.796 |
|
C2 |
C4 |
H10 |
115.796 |
|
C3 |
C2 |
H5 |
115.345 |
|
C3 |
C2 |
H6 |
115.345 |
|
C4 |
C2 |
H5 |
115.345 |
|
C4 |
C2 |
H6 |
115.345 |
|
H5 |
C2 |
H6 |
109.123 |
|
H7 |
C3 |
H8 |
108.689 |
|
H9 |
C4 |
H10 |
108.689 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.