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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
B1B95/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5820 |
-0.5553 |
0.0000 |
|
-0.4626 |
0.6582 |
0.0000 |
| C2 |
0.0000 |
0.7408 |
0.0000 |
|
0.7325 |
-0.1102 |
0.0000 |
| C3 |
-0.1175 |
-1.6928 |
0.0000 |
|
-1.6914 |
0.1356 |
0.0000 |
| C4 |
-0.4597 |
1.8578 |
0.0000 |
|
1.7688 |
-0.7310 |
0.0000 |
| H5 |
1.6685 |
-0.5924 |
0.0000 |
|
-0.3376 |
1.7381 |
0.0000 |
| H6 |
0.3841 |
-2.6529 |
0.0000 |
|
-2.5662 |
0.7745 |
0.0000 |
| H7 |
-1.2009 |
-1.6940 |
0.0000 |
|
-1.8537 |
-0.9356 |
0.0000 |
| H8 |
-0.8807 |
2.8363 |
0.0000 |
|
2.6737 |
-1.2928 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4208 |
1.3353 |
2.6284 |
1.0871 |
2.1069 |
2.1155 |
3.6936 |
| C2 |
1.4208 |
| 2.4364 |
1.2080 |
2.1357 |
3.4153 |
2.7148 |
2.2731 |
| C3 |
1.3353 |
2.4364 |
| 3.5671 |
2.0977 |
1.0832 |
1.0834 |
4.5929 |
| C4 |
2.6284 |
1.2080 |
3.5671 |
| 3.2455 |
4.5890 |
3.6283 |
1.0652 |
| H5 |
1.0871 |
2.1357 |
2.0977 |
3.2455 |
| 2.4280 |
3.0736 |
4.2725 |
| H6 |
2.1069 |
3.4153 |
1.0832 |
4.5890 |
2.4280 |
| 1.8525 |
5.6330 |
| H7 |
2.1155 |
2.7148 |
1.0834 |
3.6283 |
3.0736 |
1.8525 |
| 4.5415 |
| H8 |
3.6936 |
2.2731 |
4.5929 |
1.0652 |
4.2725 |
5.6330 |
4.5415 |
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Maximum atom distance is 5.6330Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.186 |
|
C2 |
C1 |
C3 |
124.226 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
120.825 |
|
C1 |
C3 |
H7 |
121.654 |
|
C2 |
C1 |
H5 |
116.139 |
|
C2 |
C4 |
H8 |
179.089 |
|
C3 |
C1 |
H5 |
119.635 |
|
H6 |
C3 |
H7 |
117.521 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.