|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H4 (cyclopropene)
1A1 C2v
1910171554
InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2 INChIKey=OOXWYYGXTJLWHA-UHFFFAOYSA-N
MP2/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8594 |
|
0.8594 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.6513 |
-0.4994 |
|
-0.4994 |
0.6513 |
0.0000 |
| C3 |
0.0000 |
-0.6513 |
-0.4994 |
|
-0.4994 |
-0.6513 |
0.0000 |
| H4 |
0.0000 |
1.5854 |
-1.0389 |
|
-1.0389 |
1.5854 |
0.0000 |
| H5 |
0.0000 |
-1.5854 |
-1.0389 |
|
-1.0389 |
-1.5854 |
0.0000 |
| H6 |
0.9127 |
0.0000 |
1.4574 |
|
1.4574 |
0.0000 |
0.9127 |
| H7 |
-0.9127 |
0.0000 |
1.4574 |
|
1.4574 |
0.0000 |
-0.9127 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5068 |
1.5068 |
2.4732 |
2.4732 |
1.0912 |
1.0912 |
| C2 |
1.5068 |
|
1.3026 |
1.0787 |
2.3009 |
2.2554 |
2.2554 |
| C3 |
1.5068 |
1.3026 |
| 2.3009 |
1.0787 |
2.2554 |
2.2554 |
| H4 |
2.4732 |
1.0787 |
2.3009 |
| 3.1708 |
3.0949 |
3.0949 |
| H5 |
2.4732 |
2.3009 |
1.0787 |
3.1708 |
| 3.0949 |
3.0949 |
| H6 |
1.0912 |
2.2554 |
2.2554 |
3.0949 |
3.0949 |
| 1.8255 |
| H7 |
1.0912 |
2.2554 |
2.2554 |
3.0949 |
3.0949 |
1.8255 |
|
Maximum atom distance is 3.1708Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
64.390 |
|
C1 |
C3 |
C2 |
64.390 |
|
C2 |
C1 |
C3 |
51.221 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
145.618 |
|
C1 |
C3 |
H5 |
145.618 |
|
C2 |
C1 |
H6 |
119.619 |
|
C2 |
C1 |
H7 |
119.619 |
|
C2 |
C3 |
H5 |
149.992 |
|
C3 |
C1 |
H6 |
119.619 |
|
C3 |
C1 |
H7 |
119.619 |
|
C3 |
C2 |
H4 |
149.992 |
|
H6 |
C1 |
H7 |
113.531 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.