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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)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 INChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.0863 |
|
1.0863 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.0811 |
|
-1.0811 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.0494 |
0.0591 |
|
0.0591 |
1.0494 |
0.0000 |
| C4 |
0.0000 |
-1.0494 |
0.0591 |
|
0.0591 |
-1.0494 |
0.0000 |
| H5 |
0.8913 |
0.0000 |
-1.7151 |
|
-1.7151 |
0.0000 |
0.8913 |
| H6 |
-0.8913 |
0.0000 |
-1.7151 |
|
-1.7151 |
0.0000 |
-0.8913 |
| H7 |
0.8958 |
1.6828 |
0.1292 |
|
0.1292 |
1.6828 |
0.8958 |
| H8 |
-0.8958 |
1.6828 |
0.1292 |
|
0.1292 |
1.6828 |
-0.8958 |
| H9 |
-0.8958 |
-1.6828 |
0.1292 |
|
0.1292 |
-1.6828 |
-0.8958 |
| H10 |
0.8958 |
-1.6828 |
0.1292 |
|
0.1292 |
-1.6828 |
0.8958 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| O1 |
| 2.1675 |
1.4685 |
1.4685 |
2.9398 |
2.9398 |
2.1331 |
2.1331 |
2.1331 |
2.1331 |
| C2 |
2.1675 |
|
1.5497 |
1.5497 |
1.0938 |
1.0938 |
2.2581 |
2.2581 |
2.2581 |
2.2581 |
| C3 |
1.4685 |
1.5497 |
| 2.0988 |
2.2458 |
2.2458 |
1.0993 |
1.0993 |
2.8761 |
2.8761 |
| C4 |
1.4685 |
1.5497 |
2.0988 |
| 2.2458 |
2.2458 |
2.8761 |
2.8761 |
1.0993 |
1.0993 |
| H5 |
2.9398 |
1.0938 |
2.2458 |
2.2458 |
| 1.7826 |
2.4966 |
3.0703 |
3.0703 |
2.4966 |
| H6 |
2.9398 |
1.0938 |
2.2458 |
2.2458 |
1.7826 |
| 3.0703 |
2.4966 |
2.4966 |
3.0703 |
| H7 |
2.1331 |
2.2581 |
1.0993 |
2.8761 |
2.4966 |
3.0703 |
| 1.7916 |
3.8127 |
3.3655 |
| H8 |
2.1331 |
2.2581 |
1.0993 |
2.8761 |
3.0703 |
2.4966 |
1.7916 |
| 3.3655 |
3.8127 |
| H9 |
2.1331 |
2.2581 |
2.8761 |
1.0993 |
3.0703 |
2.4966 |
3.8127 |
3.3655 |
| 1.7916 |
| H10 |
2.1331 |
2.2581 |
2.8761 |
1.0993 |
2.4966 |
3.0703 |
3.3655 |
3.8127 |
1.7916 |
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Maximum atom distance is 3.8127Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C2 |
91.763 |
|
O1 |
C4 |
C2 |
91.763 |
|
C3 |
O1 |
C4 |
91.226 |
|
C3 |
C2 |
C4 |
85.248 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
111.539 |
|
O1 |
C3 |
H8 |
111.539 |
|
O1 |
C4 |
H9 |
111.539 |
|
O1 |
C4 |
H10 |
111.539 |
|
C2 |
C3 |
H7 |
115.915 |
|
C2 |
C3 |
H8 |
115.915 |
|
C2 |
C4 |
H9 |
115.915 |
|
C2 |
C4 |
H10 |
115.915 |
|
C3 |
C2 |
H5 |
115.244 |
|
C3 |
C2 |
H6 |
115.244 |
|
C4 |
C2 |
H5 |
115.244 |
|
C4 |
C2 |
H6 |
115.244 |
|
H5 |
C2 |
H6 |
109.155 |
|
H7 |
C3 |
H8 |
109.149 |
|
H9 |
C4 |
H10 |
109.149 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.