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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C2H3CCH (1-Buten-3-yne)
1A' C1
1910171554
InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2 INChIKey=WFYPICNXBKQZGB-UHFFFAOYSA-N
wB97X-D/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5992 |
-0.5536 |
0.0000 |
|
-0.6432 |
0.5017 |
0.0000 |
| C2 |
0.0000 |
0.7457 |
0.0000 |
|
0.7359 |
0.1207 |
0.0000 |
| C3 |
-0.1016 |
-1.6895 |
0.0000 |
|
-1.6508 |
-0.3737 |
0.0000 |
| C4 |
-0.4918 |
1.8477 |
0.0000 |
|
1.9029 |
-0.1864 |
0.0000 |
| H5 |
1.6860 |
-0.5737 |
0.0000 |
|
-0.8389 |
1.5710 |
0.0000 |
| H6 |
0.3958 |
-2.6533 |
0.0000 |
|
-2.6823 |
-0.0388 |
0.0000 |
| H7 |
-1.1862 |
-1.6907 |
0.0000 |
|
-1.4764 |
-1.4441 |
0.0000 |
| H8 |
-0.9302 |
2.8155 |
0.0000 |
|
2.9289 |
-0.4624 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4308 |
1.3347 |
2.6375 |
1.0870 |
2.1095 |
2.1167 |
3.7000 |
| C2 |
1.4308 |
| 2.4373 |
1.2068 |
2.1409 |
3.4219 |
2.7098 |
2.2693 |
| C3 |
1.3347 |
2.4373 |
| 3.5586 |
2.1073 |
1.0846 |
1.0845 |
4.5806 |
| C4 |
2.6375 |
1.2068 |
3.5586 |
| 3.2567 |
4.5876 |
3.6058 |
1.0625 |
| H5 |
1.0870 |
2.1409 |
2.1073 |
3.2567 |
| 2.4473 |
3.0817 |
4.2815 |
| H6 |
2.1095 |
3.4219 |
1.0846 |
4.5876 |
2.4473 |
| 1.8518 |
5.6273 |
| H7 |
2.1167 |
2.7098 |
1.0845 |
3.6058 |
3.0817 |
1.8518 |
| 4.5135 |
| H8 |
3.7000 |
2.2693 |
4.5806 |
1.0625 |
4.2815 |
5.6273 |
4.5135 |
|
Maximum atom distance is 5.6273Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
179.293 |
|
C2 |
C1 |
C3 |
123.567 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
121.027 |
|
C1 |
C3 |
H7 |
121.736 |
|
C2 |
C1 |
H5 |
115.818 |
|
C2 |
C4 |
H8 |
179.683 |
|
C3 |
C1 |
H5 |
120.616 |
|
H6 |
C3 |
H7 |
117.236 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.