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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
HF/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
3.1413 |
-0.9245 |
0.0000 |
|
3.0882 |
-1.0887 |
0.0000 |
| C2 |
2.2344 |
-0.3883 |
0.0000 |
|
2.2108 |
-0.5055 |
0.0000 |
| C3 |
1.2138 |
0.2116 |
0.0000 |
|
1.2232 |
0.1474 |
0.0000 |
| H4 |
0.1275 |
2.0458 |
0.0000 |
|
0.2351 |
2.0362 |
0.0000 |
| C5 |
0.0000 |
0.9798 |
0.0000 |
|
0.0516 |
0.9785 |
0.0000 |
| H6 |
-2.0400 |
1.1657 |
0.0000 |
|
-1.9758 |
1.2715 |
0.0000 |
| C7 |
-1.2193 |
0.4701 |
0.0000 |
|
-1.1928 |
0.5337 |
0.0000 |
| H8 |
-0.7136 |
-1.6163 |
0.0000 |
|
-0.7977 |
-1.5765 |
0.0000 |
| H9 |
-2.1866 |
-1.2145 |
0.8728 |
|
-2.2475 |
-1.0976 |
0.8728 |
| H10 |
-2.1866 |
-1.2145 |
-0.8728 |
|
-2.2475 |
-1.0976 |
-0.8728 |
| C11 |
-1.5859 |
-0.9801 |
0.0000 |
|
-1.6353 |
-0.8953 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
| H1 |
|
1.0536 |
2.2374 |
4.2315 |
3.6735 |
5.5871 |
4.5782 |
3.9164 |
5.4067 |
5.4067 |
4.7276 |
| C2 |
1.0536 |
|
1.1839 |
3.2193 |
2.6200 |
4.5481 |
3.5587 |
3.1935 |
4.5814 |
4.5814 |
3.8659 |
| C3 |
2.2374 |
1.1839 |
| 2.1317 |
1.4365 |
3.3908 |
2.4467 |
2.6563 |
3.7892 |
3.7892 |
3.0428 |
| H4 |
4.2315 |
3.2193 |
2.1317 |
|
1.0736 |
2.3394 |
2.0729 |
3.7575 |
4.0922 |
4.0922 |
3.4774 |
| C5 |
3.6735 |
2.6200 |
1.4365 |
1.0736 |
| 2.0485 |
1.3215 |
2.6924 |
3.2184 |
3.2184 |
2.5212 |
| H6 |
5.5871 |
4.5481 |
3.3908 |
2.3394 |
2.0485 |
|
1.0759 |
3.0821 |
2.5394 |
2.5394 |
2.1934 |
| C7 |
4.5782 |
3.5587 |
2.4467 |
2.0729 |
1.3215 |
1.0759 |
| 2.1468 |
2.1296 |
2.1296 |
1.4959 |
| H8 |
3.9164 |
3.1935 |
2.6563 |
3.7575 |
2.6924 |
3.0821 |
2.1468 |
| 1.7587 |
1.7587 |
1.0797 |
| H9 |
5.4067 |
4.5814 |
3.7892 |
4.0922 |
3.2184 |
2.5394 |
2.1296 |
1.7587 |
| 1.7457 |
1.0851 |
| H10 |
5.4067 |
4.5814 |
3.7892 |
4.0922 |
3.2184 |
2.5394 |
2.1296 |
1.7587 |
1.7457 |
|
1.0851 |
| C11 |
4.7276 |
3.8659 |
3.0428 |
3.4774 |
2.5212 |
2.1934 |
1.4959 |
1.0797 |
1.0851 |
1.0851 |
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Maximum atom distance is 5.5871Å
between atoms H1 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C5 |
178.118 |
|
C3 |
C5 |
C7 |
124.982 |
|
C5 |
C7 |
C11 |
126.877 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
179.854 |
|
C3 |
C5 |
H4 |
115.507 |
|
H4 |
C5 |
C7 |
119.511 |
|
C5 |
C7 |
H6 |
117.030 |
|
H6 |
C7 |
C11 |
116.093 |
|
C7 |
C11 |
H8 |
111.913 |
|
C7 |
C11 |
H9 |
110.184 |
|
C7 |
C11 |
H10 |
110.184 |
|
H8 |
C11 |
H9 |
108.662 |
|
H8 |
C11 |
H10 |
108.662 |
|
H9 |
C11 |
H10 |
107.095 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.