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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H8 (1-pentyne)
1A' CS
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3 INChIKey=IBXNCJKFFQIKKY-UHFFFAOYSA-N
CCSD(T)=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.6553 |
0.2164 |
0.0000 |
|
2.6518 |
-0.2558 |
0.0000 |
| C2 |
1.4543 |
0.4153 |
0.0000 |
|
1.5048 |
0.1521 |
0.0000 |
| C3 |
0.0000 |
0.6384 |
0.0000 |
|
0.1127 |
0.6284 |
0.0000 |
| C4 |
-0.8026 |
-0.6727 |
0.0000 |
|
-0.9088 |
-0.5205 |
0.0000 |
| C5 |
-2.3109 |
-0.4188 |
0.0000 |
|
-2.3485 |
-0.0043 |
0.0000 |
| H6 |
3.7108 |
0.0409 |
0.0000 |
|
3.6597 |
-0.6149 |
0.0000 |
| H7 |
-0.2750 |
1.2385 |
0.8813 |
|
-0.0521 |
1.2676 |
0.8813 |
| H8 |
-0.2750 |
1.2385 |
-0.8813 |
|
-0.0521 |
1.2676 |
-0.8813 |
| H9 |
-0.5186 |
-1.2653 |
0.8814 |
|
-0.7338 |
-1.1539 |
0.8814 |
| H10 |
-0.5186 |
-1.2653 |
-0.8814 |
|
-0.7338 |
-1.1539 |
-0.8814 |
| H11 |
-2.8705 |
-1.3633 |
0.0000 |
|
-3.0660 |
-0.8352 |
0.0000 |
| H12 |
-2.6149 |
0.1522 |
0.8882 |
|
-2.5470 |
0.6114 |
0.8882 |
| H13 |
-2.6149 |
0.1522 |
-0.8882 |
|
-2.5470 |
0.6114 |
-0.8882 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.2173 |
2.6886 |
3.5704 |
5.0066 |
1.0700 |
3.2262 |
3.2262 |
3.6119 |
3.6119 |
5.7471 |
5.3449 |
5.3449 |
| C2 |
1.2173 |
|
1.4713 |
2.5055 |
3.8565 |
2.2873 |
2.1083 |
2.1083 |
2.7375 |
2.7375 |
4.6763 |
4.1734 |
4.1734 |
| C3 |
2.6886 |
1.4713 |
|
1.5373 |
2.5413 |
3.7586 |
1.1011 |
1.1011 |
2.1610 |
2.1610 |
3.4995 |
2.8041 |
2.8041 |
| C4 |
3.5704 |
2.5055 |
1.5373 |
|
1.5295 |
4.5694 |
2.1698 |
2.1698 |
1.0994 |
1.0994 |
2.1801 |
2.1803 |
2.1803 |
| C5 |
5.0066 |
3.8565 |
2.5413 |
1.5295 |
| 6.0392 |
2.7692 |
2.7692 |
2.1693 |
2.1693 |
1.0978 |
1.0988 |
1.0988 |
| H6 |
1.0700 |
2.2873 |
3.7586 |
4.5694 |
6.0392 |
| 4.2541 |
4.2541 |
4.5133 |
4.5133 |
6.7294 |
6.3887 |
6.3887 |
| H7 |
3.2262 |
2.1083 |
1.1011 |
2.1698 |
2.7692 |
4.2541 |
| 1.7627 |
2.5156 |
3.0717 |
3.7792 |
2.5798 |
3.1283 |
| H8 |
3.2262 |
2.1083 |
1.1011 |
2.1698 |
2.7692 |
4.2541 |
1.7627 |
| 3.0717 |
2.5156 |
3.7792 |
3.1283 |
2.5798 |
| H9 |
3.6119 |
2.7375 |
2.1610 |
1.0994 |
2.1693 |
4.5133 |
2.5156 |
3.0717 |
| 1.7627 |
2.5135 |
2.5306 |
3.0879 |
| H10 |
3.6119 |
2.7375 |
2.1610 |
1.0994 |
2.1693 |
4.5133 |
3.0717 |
2.5156 |
1.7627 |
| 2.5135 |
3.0879 |
2.5306 |
| H11 |
5.7471 |
4.6763 |
3.4995 |
2.1801 |
1.0978 |
6.7294 |
3.7792 |
3.7792 |
2.5135 |
2.5135 |
| 1.7751 |
1.7751 |
| H12 |
5.3449 |
4.1734 |
2.8041 |
2.1803 |
1.0988 |
6.3887 |
2.5798 |
3.1283 |
2.5306 |
3.0879 |
1.7751 |
| 1.7764 |
| H13 |
5.3449 |
4.1734 |
2.8041 |
2.1803 |
1.0988 |
6.3887 |
3.1283 |
2.5798 |
3.0879 |
2.5306 |
1.7751 |
1.7764 |
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Maximum atom distance is 6.7294Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.314 |
|
C2 |
C3 |
C4 |
112.753 |
|
C3 |
C4 |
C5 |
111.918 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
179.964 |
|
C2 |
C3 |
H7 |
109.238 |
|
C2 |
C3 |
H8 |
109.238 |
|
C3 |
C4 |
H9 |
108.955 |
|
C3 |
C4 |
H10 |
108.955 |
|
C4 |
C3 |
H7 |
109.536 |
|
C4 |
C3 |
H8 |
109.536 |
|
C4 |
C5 |
H11 |
111.089 |
|
C4 |
C5 |
H12 |
111.046 |
|
C4 |
C5 |
H13 |
111.046 |
|
C5 |
C4 |
H9 |
110.136 |
|
C5 |
C4 |
H10 |
110.136 |
|
H7 |
C3 |
H8 |
106.335 |
|
H9 |
C4 |
H10 |
106.584 |
|
H11 |
C5 |
H12 |
107.822 |
|
H11 |
C5 |
H13 |
107.822 |
|
H12 |
C5 |
H13 |
107.866 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.