|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5977 |
-0.5639 |
0.0000 |
|
-0.4725 |
0.6723 |
0.0000 |
| C2 |
0.0000 |
0.7616 |
0.0000 |
|
0.7538 |
-0.1090 |
0.0000 |
| C3 |
-0.1096 |
-1.7099 |
0.0000 |
|
-1.7080 |
0.1363 |
0.0000 |
| C4 |
-0.4825 |
1.8688 |
0.0000 |
|
1.7805 |
-0.7451 |
0.0000 |
| H5 |
1.6997 |
-0.5961 |
0.0000 |
|
-0.3467 |
1.7675 |
0.0000 |
| H6 |
0.3903 |
-2.6863 |
0.0000 |
|
-2.6027 |
0.7708 |
0.0000 |
| H7 |
-1.2065 |
-1.7150 |
0.0000 |
|
-1.8701 |
-0.9486 |
0.0000 |
| H8 |
-0.9170 |
2.8575 |
0.0000 |
|
2.6968 |
-1.3166 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4540 |
1.3467 |
2.6618 |
1.1025 |
2.1325 |
2.1402 |
3.7417 |
| C2 |
1.4540 |
| 2.4739 |
1.2078 |
2.1754 |
3.4699 |
2.7549 |
2.2878 |
| C3 |
1.3467 |
2.4739 |
| 3.5981 |
2.1246 |
1.0969 |
1.0970 |
4.6382 |
| C4 |
2.6618 |
1.2078 |
3.5981 |
| 3.2921 |
4.6380 |
3.6563 |
1.0799 |
| H5 |
1.1025 |
2.1754 |
2.1246 |
3.2921 |
| 2.4664 |
3.1142 |
4.3330 |
| H6 |
2.1325 |
3.4699 |
1.0969 |
4.6380 |
2.4664 |
| 1.8690 |
5.6958 |
| H7 |
2.1402 |
2.7549 |
1.0970 |
3.6563 |
3.1142 |
1.8690 |
| 4.5817 |
| H8 |
3.7417 |
2.2878 |
4.6382 |
1.0799 |
4.3330 |
5.6958 |
4.5817 |
|
Maximum atom distance is 5.6958Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
179.276 |
|
C2 |
C1 |
C3 |
124.046 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
121.206 |
|
C1 |
C3 |
H7 |
121.952 |
|
C2 |
C1 |
H5 |
115.945 |
|
C2 |
C4 |
H8 |
179.826 |
|
C3 |
C1 |
H5 |
120.009 |
|
H6 |
C3 |
H7 |
116.843 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.