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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, (E)-)
1A' CS
1910171554
InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4+ INChIKey=XAJOPMVSQIBJCW-SNAWJCMRSA-N
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3250 |
-0.4405 |
0.0000 |
|
2.3664 |
-0.0016 |
0.0000 |
| H2 |
-2.7522 |
-0.9311 |
0.8824 |
|
2.8777 |
0.4006 |
0.8824 |
| H3 |
-2.7522 |
-0.9311 |
-0.8824 |
|
2.8777 |
0.4006 |
-0.8824 |
| H4 |
-2.6386 |
0.6067 |
0.0000 |
|
2.4788 |
-1.0889 |
0.0000 |
| C5 |
-0.8310 |
-0.5579 |
0.0000 |
|
0.9205 |
0.3929 |
0.0000 |
| H6 |
-0.4147 |
-1.5612 |
0.0000 |
|
0.6990 |
1.4563 |
0.0000 |
| C7 |
0.0000 |
0.4922 |
0.0000 |
|
-0.0920 |
-0.4836 |
0.0000 |
| H8 |
-0.4081 |
1.5005 |
0.0000 |
|
0.1206 |
-1.5503 |
0.0000 |
| C9 |
1.4154 |
0.3794 |
0.0000 |
|
-1.4614 |
-0.1083 |
0.0000 |
| C10 |
2.6215 |
0.3067 |
0.0000 |
|
-2.6326 |
0.1884 |
0.0000 |
| H11 |
3.6802 |
0.2363 |
0.0000 |
|
-3.6596 |
0.4554 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.0963 |
1.0963 |
1.0931 |
1.4987 |
2.2149 |
2.5051 |
2.7280 |
3.8292 |
5.0026 |
6.0433 |
| H2 |
1.0963 |
| 1.7647 |
1.7766 |
2.1469 |
2.5768 |
3.2217 |
3.4909 |
4.4571 |
5.5846 |
6.5968 |
| H3 |
1.0963 |
1.7647 |
| 1.7766 |
2.1469 |
2.5768 |
3.2217 |
3.4909 |
4.4571 |
5.5846 |
6.5968 |
| H4 |
1.0931 |
1.7766 |
1.7766 |
| 2.1503 |
3.1058 |
2.6411 |
2.4029 |
4.0604 |
5.2686 |
6.3297 |
| C5 |
1.4987 |
2.1469 |
2.1469 |
2.1503 |
|
1.0863 |
1.3391 |
2.1014 |
2.4341 |
3.5591 |
4.5806 |
| H6 |
2.2149 |
2.5768 |
2.5768 |
3.1058 |
1.0863 |
| 2.0949 |
3.0617 |
2.6674 |
3.5647 |
4.4720 |
| C7 |
2.5051 |
3.2217 |
3.2217 |
2.6411 |
1.3391 |
2.0949 |
|
1.0877 |
1.4199 |
2.6280 |
3.6891 |
| H8 |
2.7280 |
3.4909 |
3.4909 |
2.4029 |
2.1014 |
3.0617 |
1.0877 |
| 2.1406 |
3.2563 |
4.2793 |
| C9 |
3.8292 |
4.4571 |
4.4571 |
4.0604 |
2.4341 |
2.6674 |
1.4199 |
2.1406 |
|
1.2082 |
2.2693 |
| C10 |
5.0026 |
5.5846 |
5.5846 |
5.2686 |
3.5591 |
3.5647 |
2.6280 |
3.2563 |
1.2082 |
|
1.0611 |
| H11 |
6.0433 |
6.5968 |
6.5968 |
6.3297 |
4.5806 |
4.4720 |
3.6891 |
4.2793 |
2.2693 |
1.0611 |
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Maximum atom distance is 6.5968Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
123.859 |
|
C5 |
C7 |
C9 |
123.795 |
|
C7 |
C9 |
C10 |
178.888 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
117.029 |
|
H2 |
C1 |
H3 |
107.197 |
|
H2 |
C1 |
H4 |
108.477 |
|
H2 |
C1 |
C5 |
110.698 |
|
H3 |
C1 |
H4 |
108.477 |
|
H3 |
C1 |
C5 |
110.698 |
|
H4 |
C1 |
C5 |
111.167 |
|
C5 |
C7 |
H8 |
119.611 |
|
H6 |
C5 |
C7 |
119.112 |
|
H8 |
C7 |
C9 |
116.594 |
|
C9 |
C10 |
H11 |
179.639 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.