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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/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
3.2837 |
-0.7712 |
0.0000 |
|
3.1990 |
-1.0695 |
0.0000 |
| C2 |
2.3521 |
-0.2736 |
0.0000 |
|
2.3170 |
-0.4884 |
0.0000 |
| C3 |
1.2584 |
0.2916 |
0.0000 |
|
1.2798 |
0.1748 |
0.0000 |
| H4 |
0.0850 |
2.1040 |
0.0000 |
|
0.2778 |
2.0873 |
0.0000 |
| C5 |
0.0000 |
1.0298 |
0.0000 |
|
0.0946 |
1.0254 |
0.0000 |
| H6 |
-2.0835 |
1.1050 |
0.0000 |
|
-1.9732 |
1.2917 |
0.0000 |
| C7 |
-1.2242 |
0.4486 |
0.0000 |
|
-1.1779 |
0.5591 |
0.0000 |
| H8 |
-0.5948 |
-1.6263 |
0.0000 |
|
-0.7416 |
-1.5648 |
0.0000 |
| H9 |
-2.0972 |
-1.3148 |
0.8789 |
|
-2.2091 |
-1.1167 |
0.8789 |
| H10 |
-2.0972 |
-1.3148 |
-0.8789 |
|
-2.2091 |
-1.1167 |
-0.8789 |
| C11 |
-1.5102 |
-1.0419 |
0.0000 |
|
-1.5995 |
-0.8988 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
| H1 |
|
1.0562 |
2.2872 |
4.3010 |
3.7451 |
5.6857 |
4.6700 |
3.9716 |
5.4792 |
5.4792 |
4.8015 |
| C2 |
1.0562 |
|
1.2311 |
3.2852 |
2.6891 |
4.6449 |
3.6485 |
3.2425 |
4.6533 |
4.6533 |
3.9379 |
| C3 |
2.2872 |
1.2311 |
| 2.1591 |
1.4589 |
3.4394 |
2.4876 |
2.6669 |
3.8227 |
3.8227 |
3.0730 |
| H4 |
4.3010 |
3.2852 |
2.1591 |
|
1.0776 |
2.3875 |
2.1105 |
3.7917 |
4.1500 |
4.1500 |
3.5272 |
| C5 |
3.7451 |
2.6891 |
1.4589 |
1.0776 |
| 2.0849 |
1.3552 |
2.7218 |
3.2662 |
3.2662 |
2.5637 |
| H6 |
5.6857 |
4.6449 |
3.4394 |
2.3875 |
2.0849 |
|
1.0813 |
3.1107 |
2.5746 |
2.5746 |
2.2222 |
| C7 |
4.6700 |
3.6485 |
2.4876 |
2.1105 |
1.3552 |
1.0813 |
| 2.1682 |
2.1550 |
2.1550 |
1.5177 |
| H8 |
3.9716 |
3.2425 |
2.6669 |
3.7917 |
2.7218 |
3.1107 |
2.1682 |
| 1.7683 |
1.7683 |
1.0860 |
| H9 |
5.4792 |
4.6533 |
3.8227 |
4.1500 |
3.2662 |
2.5746 |
2.1550 |
1.7683 |
| 1.7579 |
1.0916 |
| H10 |
5.4792 |
4.6533 |
3.8227 |
4.1500 |
3.2662 |
2.5746 |
2.1550 |
1.7683 |
1.7579 |
|
1.0916 |
| C11 |
4.8015 |
3.9379 |
3.0730 |
3.5272 |
2.5637 |
2.2222 |
1.5177 |
1.0860 |
1.0916 |
1.0916 |
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Maximum atom distance is 5.6857Å
between atoms H1 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C5 |
176.935 |
|
C3 |
C5 |
C7 |
124.209 |
|
C5 |
C7 |
C11 |
126.255 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
179.223 |
|
C3 |
C5 |
H4 |
115.873 |
|
H4 |
C5 |
C7 |
119.918 |
|
C5 |
C7 |
H6 |
117.226 |
|
H6 |
C7 |
C11 |
116.519 |
|
C7 |
C11 |
H8 |
111.692 |
|
C7 |
C11 |
H9 |
110.293 |
|
C7 |
C11 |
H10 |
110.293 |
|
H8 |
C11 |
H9 |
108.591 |
|
H8 |
C11 |
H10 |
108.591 |
|
H9 |
C11 |
H10 |
107.253 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.