|
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 CH3CCCH3 (2-Butyne)
1A1' D3H
1910171554
InChI=1S/C4H6/c1-3-4-2/h1-2H3 INChIKey=XNMQEEKYCVKGBD-UHFFFAOYSA-N
B3LYP/aug-cc-pVDZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6071 |
|
0.6071 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.6071 |
|
-0.6071 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
2.0706 |
|
2.0706 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
0.0000 |
-2.0706 |
|
-2.0706 |
0.0000 |
0.0000 |
| H5 |
0.0000 |
1.0263 |
2.4657 |
|
2.4657 |
1.0263 |
0.0000 |
| H6 |
-0.8888 |
-0.5131 |
2.4657 |
|
2.4657 |
-0.5131 |
-0.8888 |
| H7 |
0.8888 |
-0.5131 |
2.4657 |
|
2.4657 |
-0.5131 |
0.8888 |
| H8 |
0.0000 |
1.0263 |
-2.4657 |
|
-2.4657 |
1.0263 |
0.0000 |
| H9 |
0.8888 |
-0.5131 |
-2.4657 |
|
-2.4657 |
-0.5131 |
0.8888 |
| H10 |
-0.8888 |
-0.5131 |
-2.4657 |
|
-2.4657 |
-0.5131 |
-0.8888 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2143 |
1.4635 |
2.6778 |
2.1230 |
2.1230 |
2.1230 |
3.2397 |
3.2397 |
3.2397 |
| C2 |
1.2143 |
| 2.6778 |
1.4635 |
3.2397 |
3.2397 |
3.2397 |
2.1230 |
2.1230 |
2.1230 |
| C3 |
1.4635 |
2.6778 |
| 4.1413 |
1.0997 |
1.0997 |
1.0997 |
4.6509 |
4.6509 |
4.6509 |
| C4 |
2.6778 |
1.4635 |
4.1413 |
| 4.6509 |
4.6509 |
4.6509 |
1.0997 |
1.0997 |
1.0997 |
| H5 |
2.1230 |
3.2397 |
1.0997 |
4.6509 |
| 1.7776 |
1.7776 |
4.9313 |
5.2419 |
5.2419 |
| H6 |
2.1230 |
3.2397 |
1.0997 |
4.6509 |
1.7776 |
| 1.7776 |
5.2419 |
5.2419 |
4.9313 |
| H7 |
2.1230 |
3.2397 |
1.0997 |
4.6509 |
1.7776 |
1.7776 |
| 5.2419 |
4.9313 |
5.2419 |
| H8 |
3.2397 |
2.1230 |
4.6509 |
1.0997 |
4.9313 |
5.2419 |
5.2419 |
| 1.7776 |
1.7776 |
| H9 |
3.2397 |
2.1230 |
4.6509 |
1.0997 |
5.2419 |
5.2419 |
4.9313 |
1.7776 |
| 1.7776 |
| H10 |
3.2397 |
2.1230 |
4.6509 |
1.0997 |
5.2419 |
4.9313 |
5.2419 |
1.7776 |
1.7776 |
|
Maximum atom distance is 5.2419Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
180.000 |
|
C2 |
C1 |
C3 |
180.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
111.051 |
|
C1 |
C3 |
H6 |
111.051 |
|
C1 |
C3 |
H7 |
111.051 |
|
C2 |
C4 |
H8 |
111.051 |
|
C2 |
C4 |
H9 |
111.051 |
|
C2 |
C4 |
H10 |
111.051 |
|
H5 |
C3 |
H6 |
107.846 |
|
H5 |
C3 |
H7 |
107.846 |
|
H6 |
C3 |
H7 |
107.846 |
|
H8 |
C4 |
H9 |
107.846 |
|
H8 |
C4 |
H10 |
107.846 |
|
H9 |
C4 |
H10 |
107.846 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.