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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
LSDA/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3961 |
|
0.3961 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.6377 |
|
1.6377 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.7808 |
-0.8888 |
|
-0.8888 |
0.7808 |
0.0000 |
| C4 |
0.0000 |
-0.7808 |
-0.8888 |
|
-0.8888 |
-0.7808 |
0.0000 |
| H5 |
0.9213 |
1.2887 |
-1.2030 |
|
-1.2030 |
1.2887 |
0.9213 |
| H6 |
-0.9213 |
1.2887 |
-1.2030 |
|
-1.2030 |
1.2887 |
-0.9213 |
| H7 |
-0.9213 |
-1.2887 |
-1.2030 |
|
-1.2030 |
-1.2887 |
-0.9213 |
| H8 |
0.9213 |
-1.2887 |
-1.2030 |
|
-1.2030 |
-1.2887 |
0.9213 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2417 |
1.5035 |
1.5035 |
2.2509 |
2.2509 |
2.2509 |
2.2509 |
| O2 |
1.2417 |
| 2.6445 |
2.6445 |
3.2526 |
3.2526 |
3.2526 |
3.2526 |
| C3 |
1.5035 |
2.6445 |
|
1.5616 |
1.0979 |
1.0979 |
2.2870 |
2.2870 |
| C4 |
1.5035 |
2.6445 |
1.5616 |
| 2.2870 |
2.2870 |
1.0979 |
1.0979 |
| H5 |
2.2509 |
3.2526 |
1.0979 |
2.2870 |
| 1.8425 |
3.1683 |
2.5775 |
| H6 |
2.2509 |
3.2526 |
1.0979 |
2.2870 |
1.8425 |
| 2.5775 |
3.1683 |
| H7 |
2.2509 |
3.2526 |
2.2870 |
1.0979 |
3.1683 |
2.5775 |
| 1.8425 |
| H8 |
2.2509 |
3.2526 |
2.2870 |
1.0979 |
2.5775 |
3.1683 |
1.8425 |
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Maximum atom distance is 3.2526Å
between atoms O2 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
58.714 |
|
C1 |
C4 |
C3 |
58.714 |
|
O2 |
C1 |
C3 |
148.714 |
|
O2 |
C1 |
C4 |
148.714 |
|
C3 |
C1 |
C4 |
62.572 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
118.998 |
|
C1 |
C3 |
H6 |
118.998 |
|
C1 |
C4 |
H7 |
118.998 |
|
C1 |
C4 |
H8 |
118.998 |
|
C3 |
C4 |
H7 |
117.557 |
|
C3 |
C4 |
H8 |
117.557 |
|
C4 |
C3 |
H5 |
117.557 |
|
C4 |
C3 |
H6 |
117.557 |
|
H5 |
C3 |
H6 |
114.091 |
|
H7 |
C4 |
H8 |
114.091 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.