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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 C3H4 (cyclopropene)
1A1 C2v
1910171554
InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2 INChIKey=OOXWYYGXTJLWHA-UHFFFAOYSA-N
MP3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8610 |
|
0.8610 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.6483 |
-0.5007 |
|
-0.5007 |
0.6483 |
0.0000 |
| C3 |
0.0000 |
-0.6483 |
-0.5007 |
|
-0.5007 |
-0.6483 |
0.0000 |
| H4 |
0.0000 |
1.5818 |
-1.0397 |
|
-1.0397 |
1.5818 |
0.0000 |
| H5 |
0.0000 |
-1.5818 |
-1.0397 |
|
-1.0397 |
-1.5818 |
0.0000 |
| H6 |
0.9123 |
0.0000 |
1.4606 |
|
1.4606 |
0.0000 |
0.9123 |
| H7 |
-0.9123 |
0.0000 |
1.4606 |
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1.4606 |
0.0000 |
-0.9123 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5082 |
1.5082 |
2.4728 |
2.4728 |
1.0917 |
1.0917 |
| C2 |
1.5082 |
|
1.2967 |
1.0779 |
2.2944 |
2.2581 |
2.2581 |
| C3 |
1.5082 |
1.2967 |
| 2.2944 |
1.0779 |
2.2581 |
2.2581 |
| H4 |
2.4728 |
1.0779 |
2.2944 |
| 3.1636 |
3.0961 |
3.0961 |
| H5 |
2.4728 |
2.2944 |
1.0779 |
3.1636 |
| 3.0961 |
3.0961 |
| H6 |
1.0917 |
2.2581 |
2.2581 |
3.0961 |
3.0961 |
| 1.8247 |
| H7 |
1.0917 |
2.2581 |
2.2581 |
3.0961 |
3.0961 |
1.8247 |
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Maximum atom distance is 3.1636Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
64.540 |
|
C1 |
C3 |
C2 |
64.540 |
|
C2 |
C1 |
C3 |
50.920 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
145.467 |
|
C1 |
C3 |
H5 |
145.467 |
|
C2 |
C1 |
H6 |
119.725 |
|
C2 |
C1 |
H7 |
119.725 |
|
C2 |
C3 |
H5 |
149.994 |
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C3 |
C1 |
H6 |
119.725 |
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C3 |
C1 |
H7 |
119.725 |
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C3 |
C2 |
H4 |
149.994 |
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H6 |
C1 |
H7 |
113.380 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.