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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
mPW1PW91/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8607 |
|
0.8607 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.6487 |
-0.4997 |
|
-0.4997 |
0.6487 |
0.0000 |
| C3 |
0.0000 |
-0.6487 |
-0.4997 |
|
-0.4997 |
-0.6487 |
0.0000 |
| H4 |
0.0000 |
1.5840 |
-1.0444 |
|
-1.0444 |
1.5840 |
0.0000 |
| H5 |
0.0000 |
-1.5840 |
-1.0444 |
|
-1.0444 |
-1.5840 |
0.0000 |
| H6 |
0.9172 |
0.0000 |
1.4608 |
|
1.4608 |
0.0000 |
0.9172 |
| H7 |
-0.9172 |
0.0000 |
1.4608 |
|
1.4608 |
0.0000 |
-0.9172 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5072 |
1.5072 |
2.4776 |
2.4776 |
1.0960 |
1.0960 |
| C2 |
1.5072 |
|
1.2974 |
1.0823 |
2.2982 |
2.2596 |
2.2596 |
| C3 |
1.5072 |
1.2974 |
| 2.2982 |
1.0823 |
2.2596 |
2.2596 |
| H4 |
2.4776 |
1.0823 |
2.2982 |
| 3.1680 |
3.1026 |
3.1026 |
| H5 |
2.4776 |
2.2982 |
1.0823 |
3.1680 |
| 3.1026 |
3.1026 |
| H6 |
1.0960 |
2.2596 |
2.2596 |
3.1026 |
3.1026 |
| 1.8343 |
| H7 |
1.0960 |
2.2596 |
2.2596 |
3.1026 |
3.1026 |
1.8343 |
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Maximum atom distance is 3.1680Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
64.506 |
|
C1 |
C3 |
C2 |
64.506 |
|
C2 |
C1 |
C3 |
50.988 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
145.706 |
|
C1 |
C3 |
H5 |
145.706 |
|
C2 |
C1 |
H6 |
119.618 |
|
C2 |
C1 |
H7 |
119.618 |
|
C2 |
C3 |
H5 |
149.788 |
|
C3 |
C1 |
H6 |
119.618 |
|
C3 |
C1 |
H7 |
119.618 |
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C3 |
C2 |
H4 |
149.788 |
|
H6 |
C1 |
H7 |
113.606 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.