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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5896 |
-0.5623 |
0.0000 |
|
-0.4725 |
0.6638 |
0.0000 |
| C2 |
0.0000 |
0.7456 |
0.0000 |
|
0.7380 |
-0.1063 |
0.0000 |
| C3 |
-0.1201 |
-1.6878 |
0.0000 |
|
-1.6877 |
0.1218 |
0.0000 |
| C4 |
-0.4617 |
1.8550 |
0.0000 |
|
1.7702 |
-0.7214 |
0.0000 |
| H5 |
1.6721 |
-0.6006 |
0.0000 |
|
-0.3561 |
1.7407 |
0.0000 |
| H6 |
0.3675 |
-2.6520 |
0.0000 |
|
-2.5726 |
0.7418 |
0.0000 |
| H7 |
-1.2008 |
-1.6795 |
0.0000 |
|
-1.8335 |
-0.9491 |
0.0000 |
| H8 |
-0.8864 |
2.8291 |
0.0000 |
|
2.6738 |
-1.2806 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4347 |
1.3306 |
2.6360 |
1.0832 |
2.1015 |
2.1104 |
3.6986 |
| C2 |
1.4347 |
| 2.4364 |
1.2016 |
2.1467 |
3.4175 |
2.7061 |
2.2642 |
| C3 |
1.3306 |
2.4364 |
| 3.5592 |
2.0962 |
1.0805 |
1.0808 |
4.5814 |
| C4 |
2.6360 |
1.2016 |
3.5592 |
| 3.2532 |
4.5827 |
3.6110 |
1.0627 |
| H5 |
1.0832 |
2.1467 |
2.0962 |
3.2532 |
| 2.4311 |
3.0688 |
4.2789 |
| H6 |
2.1015 |
3.4175 |
1.0805 |
4.5827 |
2.4311 |
| 1.8454 |
5.6227 |
| H7 |
2.1104 |
2.7061 |
1.0808 |
3.6110 |
3.0688 |
1.8454 |
| 4.5195 |
| H8 |
3.6986 |
2.2642 |
4.5814 |
1.0627 |
4.2789 |
5.6227 |
4.5195 |
|
Maximum atom distance is 5.6227Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.327 |
|
C2 |
C1 |
C3 |
123.498 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
120.940 |
|
C1 |
C3 |
H7 |
121.795 |
|
C2 |
C1 |
H5 |
116.296 |
|
C2 |
C4 |
H8 |
179.037 |
|
C3 |
C1 |
H5 |
120.206 |
|
H6 |
C3 |
H7 |
117.265 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.