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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 C3H4O (Cyclopropanone)
1A1 C2V
1910171554
InChI=1S/C3H4O/c4-3-1-2-3/h1-2H2 INChIKey=VBBRYJMZLIYUJQ-UHFFFAOYSA-N
B3LYP/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3860 |
|
0.3860 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.5806 |
|
1.5806 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.7851 |
-0.8593 |
|
-0.8593 |
0.7851 |
0.0000 |
| C4 |
0.0000 |
-0.7851 |
-0.8593 |
|
-0.8593 |
-0.7851 |
0.0000 |
| H5 |
0.9131 |
1.2903 |
-1.1622 |
|
-1.1622 |
1.2903 |
0.9131 |
| H6 |
-0.9131 |
1.2903 |
-1.1622 |
|
-1.1622 |
1.2903 |
-0.9131 |
| H7 |
-0.9131 |
-1.2903 |
-1.1622 |
|
-1.1622 |
-1.2903 |
-0.9131 |
| H8 |
0.9131 |
-1.2903 |
-1.1622 |
|
-1.1622 |
-1.2903 |
0.9131 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1946 |
1.4721 |
1.4721 |
2.2126 |
2.2126 |
2.2126 |
2.2126 |
| O2 |
1.1946 |
| 2.5630 |
2.5630 |
3.1657 |
3.1657 |
3.1657 |
3.1657 |
| C3 |
1.4721 |
2.5630 |
|
1.5702 |
1.0866 |
1.0866 |
2.2875 |
2.2875 |
| C4 |
1.4721 |
2.5630 |
1.5702 |
| 2.2875 |
2.2875 |
1.0866 |
1.0866 |
| H5 |
2.2126 |
3.1657 |
1.0866 |
2.2875 |
| 1.8261 |
3.1614 |
2.5806 |
| H6 |
2.2126 |
3.1657 |
1.0866 |
2.2875 |
1.8261 |
| 2.5806 |
3.1614 |
| H7 |
2.2126 |
3.1657 |
2.2875 |
1.0866 |
3.1614 |
2.5806 |
| 1.8261 |
| H8 |
2.2126 |
3.1657 |
2.2875 |
1.0866 |
2.5806 |
3.1614 |
1.8261 |
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Maximum atom distance is 3.1657Å
between atoms O2 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
57.769 |
|
C1 |
C4 |
C3 |
57.769 |
|
O2 |
C1 |
C3 |
147.769 |
|
O2 |
C1 |
C4 |
147.769 |
|
C3 |
C1 |
C4 |
64.463 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
118.935 |
|
C1 |
C3 |
H6 |
118.935 |
|
C1 |
C4 |
H7 |
118.935 |
|
C1 |
C4 |
H8 |
118.935 |
|
C3 |
C4 |
H7 |
117.706 |
|
C3 |
C4 |
H8 |
117.706 |
|
C4 |
C3 |
H5 |
117.706 |
|
C4 |
C3 |
H6 |
117.706 |
|
H5 |
C3 |
H6 |
114.344 |
|
H7 |
C4 |
H8 |
114.344 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.