|
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 C5H6 (3-Penten-1-yne, (Z)-)
1A' CS
1910171554
InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4- INChIKey=XAJOPMVSQIBJCW-PLNGDYQASA-N
HF/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
3.1416 |
-0.9410 |
0.0000 |
|
3.0910 |
-1.0958 |
0.0000 |
| C2 |
2.2358 |
-0.3970 |
0.0000 |
|
2.2133 |
-0.5075 |
0.0000 |
| C3 |
1.2151 |
0.2136 |
0.0000 |
|
1.2242 |
0.1530 |
0.0000 |
| H4 |
0.1277 |
2.0535 |
0.0000 |
|
0.2295 |
2.0447 |
0.0000 |
| C5 |
0.0000 |
0.9851 |
0.0000 |
|
0.0489 |
0.9839 |
0.0000 |
| H6 |
-2.0470 |
1.1687 |
0.0000 |
|
-1.9864 |
1.2689 |
0.0000 |
| C7 |
-1.2227 |
0.4739 |
0.0000 |
|
-1.1977 |
0.5340 |
0.0000 |
| H8 |
-0.7079 |
-1.6129 |
0.0000 |
|
-0.7871 |
-1.5758 |
0.0000 |
| H9 |
-2.1854 |
-1.2198 |
0.8741 |
|
-2.2433 |
-1.1098 |
0.8741 |
| H10 |
-2.1854 |
-1.2198 |
-0.8741 |
|
-2.2433 |
-1.1098 |
-0.8741 |
| C11 |
-1.5854 |
-0.9803 |
0.0000 |
|
-1.6322 |
-0.9004 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
| H1 |
|
1.0566 |
2.2460 |
4.2487 |
3.6850 |
5.6011 |
4.5879 |
3.9077 |
5.4055 |
5.4055 |
4.7272 |
| C2 |
1.0566 |
|
1.1894 |
3.2325 |
2.6285 |
4.5600 |
3.5664 |
3.1849 |
4.5813 |
4.5813 |
3.8655 |
| C3 |
2.2460 |
1.1894 |
| 2.1372 |
1.4393 |
3.3990 |
2.4516 |
2.6522 |
3.7924 |
3.7924 |
3.0444 |
| H4 |
4.2487 |
3.2325 |
2.1372 |
|
1.0760 |
2.3478 |
2.0781 |
3.7604 |
4.1023 |
4.1023 |
3.4841 |
| C5 |
3.6850 |
2.6285 |
1.4393 |
1.0760 |
| 2.0552 |
1.3252 |
2.6927 |
3.2251 |
3.2251 |
2.5251 |
| H6 |
5.6011 |
4.5600 |
3.3990 |
2.3478 |
2.0552 |
|
1.0781 |
3.0871 |
2.5471 |
2.5471 |
2.1980 |
| C7 |
4.5879 |
3.5664 |
2.4516 |
2.0781 |
1.3252 |
1.0781 |
| 2.1493 |
2.1353 |
2.1353 |
1.4988 |
| H8 |
3.9077 |
3.1849 |
2.6522 |
3.7604 |
2.6927 |
3.0871 |
2.1493 |
| 1.7611 |
1.7611 |
1.0817 |
| H9 |
5.4055 |
4.5813 |
3.7924 |
4.1023 |
3.2251 |
2.5471 |
2.1353 |
1.7611 |
| 1.7482 |
1.0869 |
| H10 |
5.4055 |
4.5813 |
3.7924 |
4.1023 |
3.2251 |
2.5471 |
2.1353 |
1.7611 |
1.7482 |
|
1.0869 |
| C11 |
4.7272 |
3.8655 |
3.0444 |
3.4841 |
2.5251 |
2.1980 |
1.4988 |
1.0817 |
1.0869 |
1.0869 |
|
Maximum atom distance is 5.6011Å
between atoms H1 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C5 |
178.475 |
|
C3 |
C5 |
C7 |
124.898 |
|
C5 |
C7 |
C11 |
126.695 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
179.900 |
|
C3 |
C5 |
H4 |
115.599 |
|
H4 |
C5 |
C7 |
119.503 |
|
C5 |
C7 |
H6 |
117.184 |
|
H6 |
C7 |
C11 |
116.121 |
|
C7 |
C11 |
H8 |
111.781 |
|
C7 |
C11 |
H9 |
110.325 |
|
C7 |
C11 |
H10 |
110.325 |
|
H8 |
C11 |
H9 |
108.600 |
|
H8 |
C11 |
H10 |
108.600 |
|
H9 |
C11 |
H10 |
107.068 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.