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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
BLYP/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2927 |
-0.1539 |
-0.0005 |
|
-2.2939 |
0.1342 |
-0.0006 |
| H2 |
-2.7216 |
-1.1612 |
-0.0007 |
|
-2.7315 |
1.1378 |
-0.0007 |
| H3 |
-2.9697 |
0.7059 |
-0.0007 |
|
-2.9635 |
-0.7314 |
-0.0008 |
| O4 |
0.0369 |
-0.9864 |
0.0009 |
|
0.0284 |
0.9866 |
0.0010 |
| C5 |
1.0705 |
0.0004 |
-0.0003 |
|
1.0704 |
0.0088 |
-0.0002 |
| O6 |
2.2569 |
-0.1867 |
-0.0006 |
|
2.2552 |
0.2061 |
-0.0006 |
| C7 |
0.0529 |
1.1594 |
0.0005 |
|
0.0629 |
-1.1589 |
0.0004 |
| H8 |
0.0900 |
1.7934 |
-0.9023 |
|
0.1054 |
-1.7926 |
-0.9024 |
| H9 |
0.0900 |
1.7925 |
0.9040 |
|
0.1054 |
-1.7917 |
0.9039 |
| C10 |
-0.9705 |
0.0364 |
-0.0001 |
|
-0.9702 |
-0.0447 |
-0.0001 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
O4 |
C5 |
O6 |
C7 |
H8 |
H9 |
C10 |
| C1 |
|
1.0949 |
1.0944 |
2.4739 |
3.3667 |
4.5497 |
2.6882 |
3.2066 |
3.2068 |
1.3358 |
| H2 |
1.0949 |
| 1.8836 |
2.7640 |
3.9660 |
5.0730 |
3.6171 |
4.1770 |
4.1770 |
2.1214 |
| H3 |
1.0944 |
1.8836 |
| 3.4501 |
4.1013 |
5.3023 |
3.0564 |
3.3700 |
3.3706 |
2.1083 |
| O4 |
2.4739 |
2.7640 |
3.4501 |
|
1.4290 |
2.3596 |
2.1458 |
2.9233 |
2.9224 |
1.4356 |
| C5 |
3.3667 |
3.9660 |
4.1013 |
1.4290 |
|
1.2011 |
1.5423 |
2.2338 |
2.2339 |
2.0413 |
| O6 |
4.5497 |
5.0730 |
5.3023 |
2.3596 |
1.2011 |
| 2.5826 |
3.0708 |
3.0710 |
3.2352 |
| C7 |
2.6882 |
3.6171 |
3.0564 |
2.1458 |
1.5423 |
2.5826 |
|
1.1038 |
1.1038 |
1.5194 |
| H8 |
3.2066 |
4.1770 |
3.3700 |
2.9233 |
2.2338 |
3.0708 |
1.1038 |
| 1.8062 |
2.2418 |
| H9 |
3.2068 |
4.1770 |
3.3706 |
2.9224 |
2.2339 |
3.0710 |
1.1038 |
1.8062 |
| 2.2419 |
| C10 |
1.3358 |
2.1214 |
2.1083 |
1.4356 |
2.0413 |
3.2352 |
1.5194 |
2.2418 |
2.2419 |
|
Maximum atom distance is 5.3023Å
between atoms H3 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
O4 |
126.380 |
|
C1 |
C10 |
C7 |
140.531 |
|
O4 |
C5 |
O6 |
127.366 |
|
O4 |
C5 |
C7 |
92.390 |
|
O4 |
C10 |
C7 |
93.088 |
|
C5 |
O4 |
C10 |
90.897 |
|
C5 |
C7 |
C10 |
83.625 |
|
O6 |
C5 |
C7 |
140.244 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
118.721 |
|
H2 |
C1 |
C10 |
121.251 |
|
H3 |
C1 |
C10 |
120.029 |
|
C5 |
C7 |
H8 |
114.148 |
|
C5 |
C7 |
H9 |
114.154 |
|
H8 |
C7 |
H9 |
109.809 |
|
H8 |
C7 |
C10 |
116.543 |
|
H9 |
C7 |
C10 |
116.542 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.