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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
MP2/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6050 |
-0.5358 |
0.0000 |
|
-0.4391 |
0.6784 |
0.0000 |
| C2 |
0.0000 |
0.7957 |
0.0000 |
|
0.7867 |
-0.1193 |
0.0000 |
| C3 |
-0.1202 |
-1.7031 |
0.0000 |
|
-1.7018 |
0.1364 |
0.0000 |
| C4 |
-0.4775 |
1.9469 |
0.0000 |
|
1.8534 |
-0.7639 |
0.0000 |
| H5 |
1.6995 |
-0.5754 |
0.0000 |
|
-0.3142 |
1.7665 |
0.0000 |
| H6 |
0.3868 |
-2.6707 |
0.0000 |
|
-2.5825 |
0.7827 |
0.0000 |
| H7 |
-1.2136 |
-1.6998 |
0.0000 |
|
-1.8625 |
-0.9451 |
0.0000 |
| H8 |
-0.9017 |
2.9306 |
0.0000 |
|
2.7623 |
-1.3307 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4625 |
1.3742 |
2.7085 |
1.0953 |
2.1460 |
2.1592 |
3.7797 |
| C2 |
1.4625 |
| 2.5017 |
1.2463 |
2.1837 |
3.4879 |
2.7750 |
2.3175 |
| C3 |
1.3742 |
2.5017 |
| 3.6674 |
2.1408 |
1.0924 |
1.0934 |
4.6991 |
| C4 |
2.7085 |
1.2463 |
3.6674 |
| 3.3319 |
4.6978 |
3.7203 |
1.0712 |
| H5 |
1.0953 |
2.1837 |
2.1408 |
3.3319 |
| 2.4725 |
3.1226 |
4.3656 |
| H6 |
2.1460 |
3.4879 |
1.0924 |
4.6978 |
2.4725 |
| 1.8719 |
5.7475 |
| H7 |
2.1592 |
2.7750 |
1.0934 |
3.7203 |
3.1226 |
1.8719 |
| 4.6409 |
| H8 |
3.7797 |
2.3175 |
4.6991 |
1.0712 |
4.3656 |
5.7475 |
4.6409 |
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Maximum atom distance is 5.7475Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.094 |
|
C2 |
C1 |
C3 |
123.715 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
120.492 |
|
C1 |
C3 |
H7 |
121.681 |
|
C2 |
C1 |
H5 |
116.506 |
|
C2 |
C4 |
H8 |
179.197 |
|
C3 |
C1 |
H5 |
119.779 |
|
H6 |
C3 |
H7 |
117.827 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.