|
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
QCISD/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 |
0.8691 |
|
0.8691 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.6569 |
-0.5044 |
|
-0.5044 |
0.6569 |
0.0000 |
| C3 |
0.0000 |
-0.6569 |
-0.5044 |
|
-0.5044 |
-0.6569 |
0.0000 |
| H4 |
0.0000 |
1.5986 |
-1.0518 |
|
-1.0518 |
1.5986 |
0.0000 |
| H5 |
0.0000 |
-1.5986 |
-1.0518 |
|
-1.0518 |
-1.5986 |
0.0000 |
| H6 |
0.9236 |
0.0000 |
1.4707 |
|
1.4707 |
0.0000 |
0.9236 |
| H7 |
-0.9236 |
0.0000 |
1.4707 |
|
1.4707 |
0.0000 |
-0.9236 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5225 |
1.5225 |
2.4990 |
2.4990 |
1.1023 |
1.1023 |
| C2 |
1.5225 |
|
1.3138 |
1.0892 |
2.3210 |
2.2772 |
2.2772 |
| C3 |
1.5225 |
1.3138 |
| 2.3210 |
1.0892 |
2.2772 |
2.2772 |
| H4 |
2.4990 |
1.0892 |
2.3210 |
| 3.1971 |
3.1259 |
3.1259 |
| H5 |
2.4990 |
2.3210 |
1.0892 |
3.1971 |
| 3.1259 |
3.1259 |
| H6 |
1.1023 |
2.2772 |
2.2772 |
3.1259 |
3.1259 |
| 1.8473 |
| H7 |
1.1023 |
2.2772 |
2.2772 |
3.1259 |
3.1259 |
1.8473 |
|
Maximum atom distance is 3.1971Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
64.439 |
|
C1 |
C3 |
C2 |
64.439 |
|
C2 |
C1 |
C3 |
51.123 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
145.733 |
|
C1 |
C3 |
H5 |
145.733 |
|
C2 |
C1 |
H6 |
119.497 |
|
C2 |
C1 |
H7 |
119.497 |
|
C2 |
C3 |
H5 |
149.829 |
|
C3 |
C1 |
H6 |
119.497 |
|
C3 |
C1 |
H7 |
119.497 |
|
C3 |
C2 |
H4 |
149.829 |
|
H6 |
C1 |
H7 |
113.842 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.