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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
PBEPBEultrafine/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 |
0.8635 |
|
0.8635 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.6489 |
-0.5012 |
|
-0.5012 |
0.6489 |
0.0000 |
| C3 |
0.0000 |
-0.6489 |
-0.5012 |
|
-0.5012 |
-0.6489 |
0.0000 |
| H4 |
0.0000 |
1.5853 |
-1.0459 |
|
-1.0459 |
1.5853 |
0.0000 |
| H5 |
0.0000 |
-1.5853 |
-1.0459 |
|
-1.0459 |
-1.5853 |
0.0000 |
| H6 |
0.9188 |
0.0000 |
1.4627 |
|
1.4627 |
0.0000 |
0.9188 |
| H7 |
-0.9188 |
0.0000 |
1.4627 |
|
1.4627 |
0.0000 |
-0.9188 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5111 |
1.5111 |
2.4817 |
2.4817 |
1.0969 |
1.0969 |
| C2 |
1.5111 |
|
1.2978 |
1.0832 |
2.2996 |
2.2632 |
2.2632 |
| C3 |
1.5111 |
1.2978 |
| 2.2996 |
1.0832 |
2.2632 |
2.2632 |
| H4 |
2.4817 |
1.0832 |
2.2996 |
| 3.1705 |
3.1065 |
3.1065 |
| H5 |
2.4817 |
2.2996 |
1.0832 |
3.1705 |
| 3.1065 |
3.1065 |
| H6 |
1.0969 |
2.2632 |
2.2632 |
3.1065 |
3.1065 |
| 1.8376 |
| H7 |
1.0969 |
2.2632 |
2.2632 |
3.1065 |
3.1065 |
1.8376 |
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Maximum atom distance is 3.1705Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
64.570 |
|
C1 |
C3 |
C2 |
64.570 |
|
C2 |
C1 |
C3 |
50.861 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
145.616 |
|
C1 |
C3 |
H5 |
145.616 |
|
C2 |
C1 |
H6 |
119.559 |
|
C2 |
C1 |
H7 |
119.559 |
|
C2 |
C3 |
H5 |
149.815 |
|
C3 |
C1 |
H6 |
119.559 |
|
C3 |
C1 |
H7 |
119.559 |
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C3 |
C2 |
H4 |
149.815 |
|
H6 |
C1 |
H7 |
113.780 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.