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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/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
3.1476 |
-0.9291 |
0.0000 |
|
3.0932 |
-1.0969 |
0.0000 |
| C2 |
2.2427 |
-0.3908 |
0.0000 |
|
2.2184 |
-0.5107 |
0.0000 |
| C3 |
1.2146 |
0.2227 |
0.0000 |
|
1.2248 |
0.1572 |
0.0000 |
| H4 |
0.1224 |
2.0502 |
0.0000 |
|
0.2324 |
2.0407 |
0.0000 |
| C5 |
0.0000 |
0.9830 |
0.0000 |
|
0.0528 |
0.9816 |
0.0000 |
| H6 |
-2.0535 |
1.1588 |
0.0000 |
|
-1.9882 |
1.2675 |
0.0000 |
| C7 |
-1.2275 |
0.4695 |
0.0000 |
|
-1.2005 |
0.5348 |
0.0000 |
| H8 |
-0.7089 |
-1.6157 |
0.0000 |
|
-0.7947 |
-1.5752 |
0.0000 |
| H9 |
-2.1834 |
-1.2312 |
0.8731 |
|
-2.2464 |
-1.1121 |
0.8731 |
| H10 |
-2.1834 |
-1.2312 |
-0.8731 |
|
-2.2464 |
-1.1121 |
-0.8731 |
| C11 |
-1.5865 |
-0.9849 |
0.0000 |
|
-1.6372 |
-0.8982 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
| H1 |
|
1.0530 |
2.2502 |
4.2460 |
3.6829 |
5.6046 |
4.5933 |
3.9172 |
5.4105 |
5.4105 |
4.7345 |
| C2 |
1.0530 |
|
1.1972 |
3.2333 |
2.6300 |
4.5671 |
3.5752 |
3.1957 |
4.5890 |
4.5890 |
3.8750 |
| C3 |
2.2502 |
1.1972 |
| 2.1290 |
1.4329 |
3.3995 |
2.4545 |
2.6608 |
3.7977 |
3.7977 |
3.0503 |
| H4 |
4.2460 |
3.2333 |
2.1290 |
|
1.0742 |
2.3514 |
2.0787 |
3.7590 |
4.1044 |
4.1044 |
3.4831 |
| C5 |
3.6829 |
2.6300 |
1.4329 |
1.0742 |
| 2.0610 |
1.3306 |
2.6937 |
3.2299 |
3.2299 |
2.5278 |
| H6 |
5.6046 |
4.5671 |
3.3995 |
2.3514 |
2.0610 |
|
1.0758 |
3.0831 |
2.5478 |
2.5478 |
2.1939 |
| C7 |
4.5933 |
3.5752 |
2.4545 |
2.0787 |
1.3306 |
1.0758 |
| 2.1487 |
2.1374 |
2.1374 |
1.4980 |
| H8 |
3.9172 |
3.1957 |
2.6608 |
3.7590 |
2.6937 |
3.0831 |
2.1487 |
| 1.7562 |
1.7562 |
1.0808 |
| H9 |
5.4105 |
4.5890 |
3.7977 |
4.1044 |
3.2299 |
2.5478 |
2.1374 |
1.7562 |
| 1.7461 |
1.0859 |
| H10 |
5.4105 |
4.5890 |
3.7977 |
4.1044 |
3.2299 |
2.5478 |
2.1374 |
1.7562 |
1.7461 |
|
1.0859 |
| C11 |
4.7345 |
3.8750 |
3.0503 |
3.4831 |
2.5278 |
2.1939 |
1.4980 |
1.0808 |
1.0859 |
1.0859 |
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Maximum atom distance is 5.6046Å
between atoms H1 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C5 |
178.781 |
|
C3 |
C5 |
C7 |
125.254 |
|
C5 |
C7 |
C11 |
126.568 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
179.920 |
|
C3 |
C5 |
H4 |
115.503 |
|
H4 |
C5 |
C7 |
119.243 |
|
C5 |
C7 |
H6 |
117.453 |
|
H6 |
C7 |
C11 |
115.978 |
|
C7 |
C11 |
H8 |
111.841 |
|
C7 |
C11 |
H9 |
110.607 |
|
C7 |
C11 |
H10 |
110.607 |
|
H8 |
C11 |
H9 |
108.296 |
|
H8 |
C11 |
H10 |
108.296 |
|
H9 |
C11 |
H10 |
107.029 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.