|
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 C2H3 (vinyl)
2A' CS
1910171554
InChI=1S/C2H3/c1-2/h1H,2H2 INChIKey=ORGHESHFQPYLAO-UHFFFAOYSA-N
MP3=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0507 |
0.7174 |
0.0000 |
|
0.7191 |
-0.0086 |
0.0000 |
| C2 |
0.0507 |
-0.5832 |
0.0000 |
|
-0.5770 |
0.0987 |
0.0000 |
| H3 |
-0.6982 |
1.5120 |
0.0000 |
|
1.4493 |
-0.8206 |
0.0000 |
| H4 |
-0.8903 |
-1.1535 |
0.0000 |
|
-1.2231 |
-0.7921 |
0.0000 |
| H5 |
0.9797 |
-1.1638 |
0.0000 |
|
-1.0790 |
1.0724 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3006 |
1.0919 |
2.0943 |
2.0981 |
| C2 |
1.3006 |
| 2.2250 |
1.1004 |
1.0955 |
| H3 |
1.0919 |
2.2250 |
| 2.6725 |
3.1584 |
| H4 |
2.0943 |
1.1004 |
2.6725 |
| 1.8700 |
| H5 |
2.0981 |
1.0955 |
3.1584 |
1.8700 |
|
Maximum atom distance is 3.1584Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
121.221 |
|
C1 |
C2 |
H5 |
122.008 |
|
C2 |
C1 |
H3 |
136.694 |
|
H4 |
C2 |
H5 |
116.771 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.