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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
HF/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8553 |
|
0.8553 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.6359 |
-0.4973 |
|
-0.4973 |
0.6359 |
0.0000 |
| C3 |
0.0000 |
-0.6359 |
-0.4973 |
|
-0.4973 |
-0.6359 |
0.0000 |
| H4 |
0.0000 |
1.5579 |
-1.0308 |
|
-1.0308 |
1.5579 |
0.0000 |
| H5 |
0.0000 |
-1.5579 |
-1.0308 |
|
-1.0308 |
-1.5579 |
0.0000 |
| H6 |
0.9027 |
0.0000 |
1.4486 |
|
1.4486 |
0.0000 |
0.9027 |
| H7 |
-0.9027 |
0.0000 |
1.4486 |
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1.4486 |
0.0000 |
-0.9027 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4945 |
1.4945 |
2.4463 |
2.4463 |
1.0803 |
1.0803 |
| C2 |
1.4945 |
|
1.2718 |
1.0653 |
2.2577 |
2.2373 |
2.2373 |
| C3 |
1.4945 |
1.2718 |
| 2.2577 |
1.0653 |
2.2373 |
2.2373 |
| H4 |
2.4463 |
1.0653 |
2.2577 |
| 3.1158 |
3.0642 |
3.0642 |
| H5 |
2.4463 |
2.2577 |
1.0653 |
3.1158 |
| 3.0642 |
3.0642 |
| H6 |
1.0803 |
2.2373 |
2.2373 |
3.0642 |
3.0642 |
| 1.8055 |
| H7 |
1.0803 |
2.2373 |
2.2373 |
3.0642 |
3.0642 |
1.8055 |
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Maximum atom distance is 3.1158Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
64.819 |
|
C1 |
C3 |
C2 |
64.819 |
|
C2 |
C1 |
C3 |
50.362 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
145.238 |
|
C1 |
C3 |
H5 |
145.238 |
|
C2 |
C1 |
H6 |
119.805 |
|
C2 |
C1 |
H7 |
119.805 |
|
C2 |
C3 |
H5 |
149.943 |
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C3 |
C1 |
H6 |
119.805 |
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C3 |
C1 |
H7 |
119.805 |
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C3 |
C2 |
H4 |
149.943 |
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H6 |
C1 |
H7 |
113.369 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.