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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 C3H4O (Cyclopropanone)
1A1 C2V
1910171554
InChI=1S/C3H4O/c4-3-1-2-3/h1-2H2 INChIKey=VBBRYJMZLIYUJQ-UHFFFAOYSA-N
QCISD/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4084 |
|
0.4084 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.6837 |
|
1.6837 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.8020 |
-0.8435 |
|
-0.8435 |
0.8020 |
0.0000 |
| C4 |
0.0000 |
-0.8020 |
-0.8435 |
|
-0.8435 |
-0.8020 |
0.0000 |
| H5 |
0.8087 |
0.7263 |
-1.4496 |
|
-1.4496 |
0.7263 |
0.8087 |
| H6 |
-0.8087 |
0.7263 |
-1.4496 |
|
-1.4496 |
0.7263 |
-0.8087 |
| H7 |
-0.8087 |
-0.7263 |
-1.4496 |
|
-1.4496 |
-0.7263 |
-0.8087 |
| H8 |
0.8087 |
-0.7263 |
-1.4496 |
|
-1.4496 |
-0.7263 |
0.8087 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2752 |
1.4868 |
1.4868 |
2.1526 |
2.1526 |
2.1526 |
2.1526 |
| O2 |
1.2752 |
| 2.6513 |
2.6513 |
3.3164 |
3.3164 |
3.3164 |
3.3164 |
| C3 |
1.4868 |
2.6513 |
| 1.6040 |
1.0134 |
1.0134 |
1.8323 |
1.8323 |
| C4 |
1.4868 |
2.6513 |
1.6040 |
| 1.8323 |
1.8323 |
1.0134 |
1.0134 |
| H5 |
2.1526 |
3.3164 |
1.0134 |
1.8323 |
| 1.6173 |
2.1739 |
1.4527 |
| H6 |
2.1526 |
3.3164 |
1.0134 |
1.8323 |
1.6173 |
|
1.4527 |
2.1739 |
| H7 |
2.1526 |
3.3164 |
1.8323 |
1.0134 |
2.1739 |
1.4527 |
| 1.6173 |
| H8 |
2.1526 |
3.3164 |
1.8323 |
1.0134 |
1.4527 |
2.1739 |
1.6173 |
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Maximum atom distance is 3.3164Å
between atoms O2 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
57.355 |
|
C1 |
C4 |
C3 |
57.355 |
|
O2 |
C1 |
C3 |
147.355 |
|
O2 |
C1 |
C4 |
147.355 |
|
C3 |
C1 |
C4 |
65.289 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
117.603 |
|
C1 |
C3 |
H6 |
117.603 |
|
C1 |
C4 |
H7 |
117.603 |
|
C1 |
C4 |
H8 |
117.603 |
|
C3 |
C4 |
H7 |
85.718 |
|
C3 |
C4 |
H8 |
85.718 |
|
C4 |
C3 |
H5 |
85.718 |
|
C4 |
C3 |
H6 |
85.718 |
|
H5 |
C3 |
H6 |
105.868 |
|
H7 |
C4 |
H8 |
105.868 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.