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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 C4H4O2 (2-Oxetanone, 4-methylene-)
1A C1
1910171554
InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2 INChIKey=WASQWSOJHCZDFK-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2788 |
-0.1530 |
-0.0001 |
|
-2.2801 |
0.1311 |
-0.0000 |
| H2 |
-2.7070 |
-1.1634 |
-0.0002 |
|
-2.7181 |
1.1373 |
-0.0001 |
| H3 |
-2.9498 |
0.7145 |
-0.0001 |
|
-2.9428 |
-0.7428 |
0.0000 |
| O4 |
0.0384 |
-0.9808 |
0.0000 |
|
0.0290 |
0.9811 |
0.0000 |
| C5 |
1.0590 |
0.0005 |
0.0000 |
|
1.0590 |
0.0096 |
-0.0000 |
| O6 |
2.2427 |
-0.1847 |
0.0000 |
|
2.2408 |
0.2063 |
-0.0001 |
| C7 |
0.0500 |
1.1547 |
0.0001 |
|
0.0611 |
-1.1542 |
0.0001 |
| H8 |
0.0845 |
1.7910 |
-0.9054 |
|
0.1016 |
-1.7901 |
-0.9054 |
| H9 |
0.0844 |
1.7907 |
0.9058 |
|
0.1017 |
-1.7898 |
0.9058 |
| C10 |
-0.9571 |
0.0296 |
-0.0000 |
|
-0.9568 |
-0.0388 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
O4 |
C5 |
O6 |
C7 |
H8 |
H9 |
C10 |
| C1 |
|
1.0974 |
1.0967 |
2.4606 |
3.3413 |
4.5215 |
2.6708 |
3.1912 |
3.1912 |
1.3342 |
| H2 |
1.0974 |
| 1.8935 |
2.7515 |
3.9418 |
5.0455 |
3.6020 |
4.1642 |
4.1641 |
2.1179 |
| H3 |
1.0967 |
1.8935 |
| 3.4356 |
4.0719 |
5.2698 |
3.0319 |
3.3444 |
3.3445 |
2.1071 |
| O4 |
2.4606 |
2.7515 |
3.4356 |
|
1.4158 |
2.3436 |
2.1355 |
2.9163 |
2.9161 |
1.4184 |
| C5 |
3.3413 |
3.9418 |
4.0719 |
1.4158 |
|
1.1981 |
1.5331 |
2.2305 |
2.2305 |
2.0163 |
| O6 |
4.5215 |
5.0455 |
5.2698 |
2.3436 |
1.1981 |
| 2.5694 |
3.0628 |
3.0628 |
3.2069 |
| C7 |
2.6708 |
3.6020 |
3.0319 |
2.1355 |
1.5331 |
2.5694 |
|
1.1072 |
1.1072 |
1.5100 |
| H8 |
3.1912 |
4.1642 |
3.3444 |
2.9163 |
2.2305 |
3.0628 |
1.1072 |
| 1.8112 |
2.2376 |
| H9 |
3.1912 |
4.1641 |
3.3445 |
2.9161 |
2.2305 |
3.0628 |
1.1072 |
1.8112 |
| 2.2376 |
| C10 |
1.3342 |
2.1179 |
2.1071 |
1.4184 |
2.0163 |
3.2069 |
1.5100 |
2.2376 |
2.2376 |
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Maximum atom distance is 5.2698Å
between atoms H3 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
O4 |
126.708 |
|
C1 |
C10 |
C7 |
139.698 |
|
O4 |
C5 |
O6 |
127.229 |
|
O4 |
C5 |
C7 |
92.713 |
|
O4 |
C10 |
C7 |
93.593 |
|
C5 |
O4 |
C10 |
90.700 |
|
C5 |
C7 |
C10 |
82.993 |
|
O6 |
C5 |
C7 |
140.057 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
119.307 |
|
H2 |
C1 |
C10 |
120.838 |
|
H3 |
C1 |
C10 |
119.856 |
|
C5 |
C7 |
H8 |
114.336 |
|
C5 |
C7 |
H9 |
114.330 |
|
H8 |
C7 |
H9 |
109.747 |
|
H8 |
C7 |
C10 |
116.673 |
|
H9 |
C7 |
C10 |
116.669 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.