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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 C4H4O2 (2-Oxetanone, 4-methylene-)
1A C1
1910171554
InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2 INChIKey=WASQWSOJHCZDFK-UHFFFAOYSA-N
B3PW91/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2850 |
-0.1404 |
-0.0003 |
|
-2.2862 |
0.1184 |
-0.0003 |
| H2 |
-2.7216 |
-1.1316 |
-0.0004 |
|
-2.7323 |
1.1054 |
-0.0004 |
| H3 |
-2.9462 |
0.7174 |
-0.0005 |
|
-2.9392 |
-0.7457 |
-0.0006 |
| O4 |
0.0445 |
-1.0077 |
0.0005 |
|
0.0348 |
1.0081 |
0.0005 |
| C5 |
1.0767 |
0.0097 |
-0.0001 |
|
1.0767 |
0.0006 |
-0.0000 |
| O6 |
2.2635 |
-0.1610 |
-0.0004 |
|
2.2619 |
0.1828 |
-0.0004 |
| C7 |
0.0350 |
1.1487 |
0.0002 |
|
0.0461 |
-1.1483 |
0.0002 |
| H8 |
0.0573 |
1.7651 |
-0.9025 |
|
0.0743 |
-1.7644 |
-0.9025 |
| H9 |
0.0573 |
1.7642 |
0.9036 |
|
0.0743 |
-1.7636 |
0.9036 |
| C10 |
-0.9785 |
0.0211 |
-0.0000 |
|
-0.9783 |
-0.0305 |
-0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
O4 |
C5 |
O6 |
C7 |
H8 |
H9 |
C10 |
| C1 |
|
1.0831 |
1.0831 |
2.4857 |
3.3650 |
4.5486 |
2.6541 |
3.1514 |
3.1514 |
1.3164 |
| H2 |
1.0831 |
| 1.8626 |
2.7688 |
3.9660 |
5.0787 |
3.5775 |
4.1142 |
4.1140 |
2.0897 |
| H3 |
1.0831 |
1.8626 |
| 3.4526 |
4.0847 |
5.2833 |
3.0123 |
3.3065 |
3.3068 |
2.0873 |
| O4 |
2.4857 |
2.7688 |
3.4526 |
|
1.4493 |
2.3750 |
2.1564 |
2.9161 |
2.9153 |
1.4509 |
| C5 |
3.3650 |
3.9660 |
4.0847 |
1.4493 |
|
1.1991 |
1.5434 |
2.2214 |
2.2212 |
2.0552 |
| O6 |
4.5486 |
5.0787 |
5.2833 |
2.3750 |
1.1991 |
| 2.5848 |
3.0644 |
3.0644 |
3.2471 |
| C7 |
2.6541 |
3.5775 |
3.0123 |
2.1564 |
1.5434 |
2.5848 |
|
1.0933 |
1.0934 |
1.5161 |
| H8 |
3.1514 |
4.1142 |
3.3065 |
2.9161 |
2.2214 |
3.0644 |
1.0933 |
| 1.8061 |
2.2201 |
| H9 |
3.1514 |
4.1140 |
3.3068 |
2.9153 |
2.2212 |
3.0644 |
1.0934 |
1.8061 |
| 2.2199 |
| C10 |
1.3164 |
2.0897 |
2.0873 |
1.4509 |
2.0552 |
3.2471 |
1.5161 |
2.2201 |
2.2199 |
|
Maximum atom distance is 5.2833Å
between atoms H3 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
O4 |
127.791 |
|
C1 |
C10 |
C7 |
139.002 |
|
O4 |
C5 |
O6 |
127.226 |
|
O4 |
C5 |
C7 |
92.143 |
|
O4 |
C10 |
C7 |
93.208 |
|
C5 |
O4 |
C10 |
90.251 |
|
C5 |
C7 |
C10 |
84.398 |
|
O6 |
C5 |
C7 |
140.631 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
118.602 |
|
H2 |
C1 |
C10 |
120.820 |
|
H3 |
C1 |
C10 |
120.578 |
|
C5 |
C7 |
H8 |
113.711 |
|
C5 |
C7 |
H9 |
113.692 |
|
H8 |
C7 |
H9 |
111.368 |
|
H8 |
C7 |
C10 |
115.644 |
|
H9 |
C7 |
C10 |
115.623 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.