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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5877 |
-0.5276 |
0.0000 |
|
-0.4418 |
0.6547 |
0.0000 |
| C2 |
0.0000 |
0.7891 |
0.0000 |
|
0.7817 |
-0.1085 |
0.0000 |
| C3 |
-0.1228 |
-1.6869 |
0.0000 |
|
-1.6878 |
0.1103 |
0.0000 |
| C4 |
-0.4607 |
1.9250 |
0.0000 |
|
1.8434 |
-0.7210 |
0.0000 |
| H5 |
1.6783 |
-0.5659 |
0.0000 |
|
-0.3298 |
1.7401 |
0.0000 |
| H6 |
0.3870 |
-2.6476 |
0.0000 |
|
-2.5693 |
0.7473 |
0.0000 |
| H7 |
-1.2108 |
-1.6929 |
0.0000 |
|
-1.8433 |
-0.9665 |
0.0000 |
| H8 |
-0.8715 |
2.9080 |
0.0000 |
|
2.7606 |
-1.2630 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4420 |
1.3597 |
2.6673 |
1.0912 |
2.1295 |
2.1430 |
3.7327 |
| C2 |
1.4420 |
| 2.4791 |
1.2257 |
2.1570 |
3.4585 |
2.7616 |
2.2911 |
| C3 |
1.3597 |
2.4791 |
| 3.6277 |
2.1214 |
1.0876 |
1.0880 |
4.6555 |
| C4 |
2.6673 |
1.2257 |
3.6277 |
| 3.2832 |
4.6505 |
3.6948 |
1.0654 |
| H5 |
1.0912 |
2.1570 |
2.1214 |
3.2832 |
| 2.4497 |
3.1010 |
4.3092 |
| H6 |
2.1295 |
3.4585 |
1.0876 |
4.6505 |
2.4497 |
| 1.8613 |
5.6964 |
| H7 |
2.1430 |
2.7616 |
1.0880 |
3.6948 |
3.1010 |
1.8613 |
| 4.6134 |
| H8 |
3.7327 |
2.2911 |
4.6555 |
1.0654 |
4.3092 |
5.6964 |
4.6134 |
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Maximum atom distance is 5.6964Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.024 |
|
C2 |
C1 |
C3 |
124.446 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
120.549 |
|
C1 |
C3 |
H7 |
121.816 |
|
C2 |
C1 |
H5 |
116.063 |
|
C2 |
C4 |
H8 |
179.398 |
|
C3 |
C1 |
H5 |
119.491 |
|
H6 |
C3 |
H7 |
117.634 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.