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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
PBE1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5830 |
-0.5554 |
0.0000 |
|
-0.4620 |
0.6595 |
0.0000 |
| C2 |
0.0000 |
0.7415 |
0.0000 |
|
0.7332 |
-0.1109 |
0.0000 |
| C3 |
-0.1174 |
-1.6956 |
0.0000 |
|
-1.6941 |
0.1375 |
0.0000 |
| C4 |
-0.4609 |
1.8604 |
0.0000 |
|
1.7706 |
-0.7339 |
0.0000 |
| H5 |
1.6720 |
-0.5919 |
0.0000 |
|
-0.3353 |
1.7417 |
0.0000 |
| H6 |
0.3857 |
-2.6576 |
0.0000 |
|
-2.5701 |
0.7787 |
0.0000 |
| H7 |
-1.2032 |
-1.6970 |
0.0000 |
|
-1.8578 |
-0.9360 |
0.0000 |
| H8 |
-0.8829 |
2.8407 |
0.0000 |
|
2.6768 |
-1.2977 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4220 |
1.3382 |
2.6317 |
1.0896 |
2.1115 |
2.1199 |
3.6990 |
| C2 |
1.4220 |
| 2.4400 |
1.2101 |
2.1386 |
3.4210 |
2.7193 |
2.2773 |
| C3 |
1.3382 |
2.4400 |
| 3.5726 |
2.1024 |
1.0856 |
1.0859 |
4.6005 |
| C4 |
2.6317 |
1.2101 |
3.5726 |
| 3.2501 |
4.5967 |
3.6341 |
1.0673 |
| H5 |
1.0896 |
2.1386 |
2.1024 |
3.2501 |
| 2.4335 |
3.0803 |
4.2791 |
| H6 |
2.1115 |
3.4210 |
1.0856 |
4.5967 |
2.4335 |
| 1.8568 |
5.6428 |
| H7 |
2.1199 |
2.7193 |
1.0859 |
3.6341 |
3.0803 |
1.8568 |
| 4.5490 |
| H8 |
3.6990 |
2.2773 |
4.6005 |
1.0673 |
4.2791 |
5.6428 |
4.5490 |
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Maximum atom distance is 5.6428Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.182 |
|
C2 |
C1 |
C3 |
124.233 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
120.831 |
|
C1 |
C3 |
H7 |
121.635 |
|
C2 |
C1 |
H5 |
116.127 |
|
C2 |
C4 |
H8 |
179.095 |
|
C3 |
C1 |
H5 |
119.641 |
|
H6 |
C3 |
H7 |
117.534 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.