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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 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
MP2/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
3.2167 |
-0.9645 |
0.0000 |
|
-3.1668 |
1.1175 |
0.0000 |
| C2 |
2.2983 |
-0.4128 |
0.0000 |
|
-2.2759 |
0.5224 |
0.0000 |
| C3 |
1.2279 |
0.2295 |
0.0000 |
|
-1.2375 |
-0.1705 |
0.0000 |
| H4 |
0.1183 |
2.1034 |
0.0000 |
|
-0.2189 |
-2.0953 |
0.0000 |
| C5 |
0.0000 |
1.0139 |
0.0000 |
|
-0.0486 |
-1.0127 |
0.0000 |
| H6 |
-2.1130 |
1.1836 |
0.0000 |
|
2.0538 |
-1.2834 |
0.0000 |
| C7 |
-1.2680 |
0.4824 |
0.0000 |
|
1.2434 |
-0.5426 |
0.0000 |
| H8 |
-0.6958 |
-1.6241 |
0.0000 |
|
0.7728 |
1.5889 |
0.0000 |
| H9 |
-2.2097 |
-1.2674 |
0.8916 |
|
2.2678 |
1.1601 |
0.8916 |
| H10 |
-2.2097 |
-1.2674 |
-0.8916 |
|
2.2678 |
1.1601 |
-0.8916 |
| C11 |
-1.6094 |
-1.0069 |
0.0000 |
|
1.6558 |
0.9287 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
| H1 |
|
1.0714 |
2.3197 |
4.3603 |
3.7764 |
5.7463 |
4.7123 |
3.9677 |
5.5075 |
5.5075 |
4.8263 |
| C2 |
1.0714 |
|
1.2483 |
3.3293 |
2.7051 |
4.6912 |
3.6769 |
3.2299 |
4.6741 |
4.6741 |
3.9526 |
| C3 |
2.3197 |
1.2483 |
| 2.1778 |
1.4571 |
3.4745 |
2.5087 |
2.6715 |
3.8539 |
3.8539 |
3.0950 |
| H4 |
4.3603 |
3.3293 |
2.1778 |
|
1.0959 |
2.4134 |
2.1330 |
3.8154 |
4.1924 |
4.1924 |
3.5580 |
| C5 |
3.7764 |
2.7051 |
1.4571 |
1.0959 |
| 2.1198 |
1.3749 |
2.7282 |
3.2988 |
3.2988 |
2.5834 |
| H6 |
5.7463 |
4.6912 |
3.4745 |
2.4134 |
2.1198 |
|
1.0980 |
3.1451 |
2.6098 |
2.6098 |
2.2476 |
| C7 |
4.7123 |
3.6769 |
2.5087 |
2.1330 |
1.3749 |
1.0980 |
| 2.1828 |
2.1779 |
2.1779 |
1.5279 |
| H8 |
3.9677 |
3.2299 |
2.6715 |
3.8154 |
2.7282 |
3.1451 |
2.1828 |
| 1.7928 |
1.7928 |
1.1025 |
| H9 |
5.5075 |
4.6741 |
3.8539 |
4.1924 |
3.2988 |
2.6098 |
2.1779 |
1.7928 |
| 1.7832 |
1.1059 |
| H10 |
5.5075 |
4.6741 |
3.8539 |
4.1924 |
3.2988 |
2.6098 |
2.1779 |
1.7928 |
1.7832 |
|
1.1059 |
| C11 |
4.8263 |
3.9526 |
3.0950 |
3.5580 |
2.5834 |
2.2476 |
1.5279 |
1.1025 |
1.1059 |
1.1059 |
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Maximum atom distance is 5.7463Å
between atoms H1 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C5 |
178.400 |
|
C3 |
C5 |
C7 |
124.688 |
|
C5 |
C7 |
C11 |
125.653 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
179.977 |
|
C3 |
C5 |
H4 |
116.373 |
|
H4 |
C5 |
C7 |
118.939 |
|
C5 |
C7 |
H6 |
117.570 |
|
H6 |
C7 |
C11 |
116.777 |
|
C7 |
C11 |
H8 |
111.131 |
|
C7 |
C11 |
H9 |
110.535 |
|
C7 |
C11 |
H10 |
110.535 |
|
H8 |
C11 |
H9 |
108.539 |
|
H8 |
C11 |
H10 |
108.539 |
|
H9 |
C11 |
H10 |
107.450 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.