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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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Geometry for C3H6O (Oxetane)
1A' CS
1910171554
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 INChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N
TPSSh/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.1233 |
-1.0654 |
0.0000 |
|
0.0104 |
0.1229 |
-1.0654 |
C2 |
-0.0334 |
1.0727 |
0.0000 |
|
-0.0028 |
-0.0333 |
1.0727 |
C3 |
-0.0334 |
-0.0627 |
1.0369 |
|
1.0304 |
-0.1209 |
-0.0627 |
C4 |
-0.0334 |
-0.0627 |
-1.0369 |
|
-1.0360 |
0.0543 |
-0.0627 |
H5 |
0.8729 |
1.6764 |
0.0000 |
|
0.0737 |
0.8698 |
1.6764 |
H6 |
-0.9040 |
1.7268 |
0.0000 |
|
-0.0764 |
-0.9008 |
1.7268 |
H7 |
0.7987 |
-0.0854 |
1.7448 |
|
1.8061 |
0.6484 |
-0.0854 |
H8 |
-0.9756 |
-0.1969 |
1.5780 |
|
1.4899 |
-1.1054 |
-0.1969 |
H9 |
0.7987 |
-0.0854 |
-1.7448 |
|
-1.6711 |
0.9432 |
-0.0854 |
H10 |
-0.9756 |
-0.1969 |
-1.5780 |
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-1.6547 |
-0.8388 |
-0.1969 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
O1 |
| 2.1438 |
1.4509 |
1.4509 |
2.8424 |
2.9751 |
2.1121 |
2.1099 |
2.1121 |
2.1099 |
C2 |
2.1438 |
|
1.5376 |
1.5376 |
1.0890 |
1.0889 |
2.2534 |
2.2337 |
2.2534 |
2.2337 |
C3 |
1.4509 |
1.5376 |
| 2.0738 |
2.2183 |
2.2439 |
1.0927 |
1.0947 |
2.9036 |
2.7827 |
C4 |
1.4509 |
1.5376 |
2.0738 |
| 2.2183 |
2.2439 |
2.9036 |
2.7827 |
1.0927 |
1.0947 |
H5 |
2.8424 |
1.0890 |
2.2183 |
2.2183 |
| 1.7776 |
2.4807 |
3.0686 |
2.4807 |
3.0686 |
H6 |
2.9751 |
1.0889 |
2.2439 |
2.2439 |
1.7776 |
| 3.0377 |
2.4891 |
3.0377 |
2.4891 |
H7 |
2.1121 |
2.2534 |
1.0927 |
2.9036 |
2.4807 |
3.0377 |
| 1.7856 |
3.4896 |
3.7685 |
H8 |
2.1099 |
2.2337 |
1.0947 |
2.7827 |
3.0686 |
2.4891 |
1.7856 |
| 3.7685 |
3.1559 |
H9 |
2.1121 |
2.2534 |
2.9036 |
1.0927 |
2.4807 |
3.0377 |
3.4896 |
3.7685 |
| 1.7856 |
H10 |
2.1099 |
2.2337 |
2.7827 |
1.0947 |
3.0686 |
2.4891 |
3.7685 |
3.1559 |
1.7856 |
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Maximum atom distance is 3.7685Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C3 |
C2 |
91.624 |
|
O1 |
C4 |
C2 |
91.624 |
C3 |
O1 |
C4 |
91.230 |
|
C3 |
C2 |
C4 |
84.811 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C3 |
H7 |
111.489 |
|
O1 |
C3 |
H8 |
111.188 |
O1 |
C4 |
H9 |
111.489 |
|
O1 |
C4 |
H10 |
111.188 |
C2 |
C3 |
H7 |
116.889 |
|
C2 |
C3 |
H8 |
115.078 |
C2 |
C4 |
H9 |
116.889 |
|
C2 |
C4 |
H10 |
115.078 |
C3 |
C2 |
H5 |
114.162 |
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C3 |
C2 |
H6 |
116.330 |
C4 |
C2 |
H5 |
114.162 |
|
C4 |
C2 |
H6 |
116.330 |
H5 |
C2 |
H6 |
109.415 |
|
H7 |
C3 |
H8 |
109.428 |
H9 |
C4 |
H10 |
109.428 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.