|
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
MP2/6-31G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6106 |
|
0.6106 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.6106 |
|
-0.6106 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
2.0734 |
|
2.0734 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
0.0000 |
-2.0734 |
|
-2.0734 |
0.0000 |
0.0000 |
| H5 |
0.0000 |
1.0172 |
2.4637 |
|
2.4637 |
1.0172 |
0.0000 |
| H6 |
-0.8809 |
-0.5086 |
2.4637 |
|
2.4637 |
-0.5086 |
-0.8809 |
| H7 |
0.8809 |
-0.5086 |
2.4637 |
|
2.4637 |
-0.5086 |
0.8809 |
| H8 |
0.0000 |
1.0172 |
-2.4637 |
|
-2.4637 |
1.0172 |
0.0000 |
| H9 |
0.8809 |
-0.5086 |
-2.4637 |
|
-2.4637 |
-0.5086 |
0.8809 |
| H10 |
-0.8809 |
-0.5086 |
-2.4637 |
|
-2.4637 |
-0.5086 |
-0.8809 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2212 |
1.4628 |
2.6840 |
2.1139 |
2.1139 |
2.1139 |
3.2382 |
3.2382 |
3.2382 |
| C2 |
1.2212 |
| 2.6840 |
1.4628 |
3.2382 |
3.2382 |
3.2382 |
2.1139 |
2.1139 |
2.1139 |
| C3 |
1.4628 |
2.6840 |
| 4.1468 |
1.0895 |
1.0895 |
1.0895 |
4.6497 |
4.6497 |
4.6497 |
| C4 |
2.6840 |
1.4628 |
4.1468 |
| 4.6497 |
4.6497 |
4.6497 |
1.0895 |
1.0895 |
1.0895 |
| H5 |
2.1139 |
3.2382 |
1.0895 |
4.6497 |
| 1.7618 |
1.7618 |
4.9275 |
5.2329 |
5.2329 |
| H6 |
2.1139 |
3.2382 |
1.0895 |
4.6497 |
1.7618 |
| 1.7618 |
5.2329 |
5.2329 |
4.9275 |
| H7 |
2.1139 |
3.2382 |
1.0895 |
4.6497 |
1.7618 |
1.7618 |
| 5.2329 |
4.9275 |
5.2329 |
| H8 |
3.2382 |
2.1139 |
4.6497 |
1.0895 |
4.9275 |
5.2329 |
5.2329 |
| 1.7618 |
1.7618 |
| H9 |
3.2382 |
2.1139 |
4.6497 |
1.0895 |
5.2329 |
5.2329 |
4.9275 |
1.7618 |
| 1.7618 |
| H10 |
3.2382 |
2.1139 |
4.6497 |
1.0895 |
5.2329 |
4.9275 |
5.2329 |
1.7618 |
1.7618 |
|
Maximum atom distance is 5.2329Å
between atoms H6 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 |
110.995 |
|
C1 |
C3 |
H6 |
110.995 |
|
C1 |
C3 |
H7 |
110.995 |
|
C2 |
C4 |
H8 |
110.995 |
|
C2 |
C4 |
H9 |
110.995 |
|
C2 |
C4 |
H10 |
110.995 |
|
H5 |
C3 |
H6 |
107.906 |
|
H5 |
C3 |
H7 |
107.906 |
|
H6 |
C3 |
H7 |
107.906 |
|
H8 |
C4 |
H9 |
107.906 |
|
H8 |
C4 |
H10 |
107.906 |
|
H9 |
C4 |
H10 |
107.906 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.