|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H10 (2-Hexyne)
1A' C1
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3 INChIKey=MELUCTCJOARQQG-UHFFFAOYSA-N
HF/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1894 |
-2.8575 |
0.0000 |
|
-2.1016 |
2.2723 |
0.0000 |
| C2 |
-1.6879 |
2.9063 |
0.0000 |
|
1.9382 |
-2.7457 |
0.0000 |
| C3 |
0.9266 |
-0.3187 |
0.0000 |
|
0.0965 |
0.9751 |
0.0000 |
| C4 |
0.0000 |
0.8304 |
0.0000 |
|
0.7548 |
-0.3462 |
0.0000 |
| C5 |
0.2010 |
-1.6814 |
0.0000 |
|
-1.4445 |
0.8836 |
0.0000 |
| C6 |
-0.7605 |
1.7613 |
0.0000 |
|
1.2840 |
-1.4255 |
0.0000 |
| H7 |
0.6647 |
-3.8068 |
0.0000 |
|
-3.1833 |
2.1911 |
0.0000 |
| H8 |
-2.7168 |
2.5674 |
0.0000 |
|
1.2012 |
-3.5398 |
0.0000 |
| H9 |
1.8284 |
-2.8318 |
0.8774 |
|
-1.8119 |
2.8424 |
0.8774 |
| H10 |
1.8284 |
-2.8318 |
-0.8774 |
|
-1.8119 |
2.8424 |
-0.8774 |
| H11 |
-0.4430 |
-1.7398 |
-0.8705 |
|
-1.7661 |
0.3226 |
-0.8705 |
| H12 |
-0.4430 |
-1.7398 |
0.8705 |
|
-1.7661 |
0.3226 |
0.8705 |
| H13 |
1.5711 |
-0.2537 |
-0.8704 |
|
0.4243 |
1.5339 |
-0.8704 |
| H14 |
1.5711 |
-0.2537 |
0.8704 |
|
0.4243 |
1.5339 |
0.8704 |
| H15 |
-1.5364 |
3.5238 |
0.8770 |
|
2.5625 |
-2.8655 |
0.8770 |
| H16 |
-1.5364 |
3.5238 |
-0.8770 |
|
2.5625 |
-2.8655 |
-0.8770 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.4421 |
2.5523 |
3.8749 |
1.5362 |
5.0135 |
1.0847 |
6.6849 |
1.0857 |
1.0857 |
2.1614 |
2.1614 |
2.7718 |
2.7718 |
6.9942 |
6.9942 |
| C2 |
6.4421 |
| 4.1517 |
2.6755 |
4.9614 |
1.4735 |
7.1135 |
1.0833 |
6.7868 |
6.7868 |
4.8882 |
4.8882 |
4.6222 |
4.6222 |
1.0832 |
1.0832 |
| C3 |
2.5523 |
4.1517 |
|
1.4762 |
1.5438 |
2.6782 |
3.4979 |
4.6481 |
2.8104 |
2.8104 |
2.1571 |
2.1571 |
1.0850 |
1.0850 |
4.6476 |
4.6476 |
| C4 |
3.8749 |
2.6755 |
1.4762 |
| 2.5198 |
1.2020 |
4.6846 |
3.2247 |
4.1862 |
4.1862 |
2.7495 |
2.7495 |
2.0980 |
2.0980 |
3.2224 |
3.2224 |
| C5 |
1.5362 |
4.9614 |
1.5438 |
2.5198 |
| 3.5744 |
2.1754 |
5.1543 |
2.1775 |
2.1775 |
1.0844 |
1.0844 |
2.1617 |
2.1617 |
5.5571 |
5.5571 |
| C6 |
5.0135 |
1.4735 |
2.6782 |
1.2020 |
3.5744 |
| 5.7476 |
2.1159 |
5.3450 |
5.3450 |
3.6217 |
3.6217 |
3.2023 |
3.2023 |
2.1160 |
2.1160 |
| H7 |
1.0847 |
7.1135 |
3.4979 |
4.6846 |
2.1754 |
5.7476 |
| 7.2157 |
1.7535 |
1.7535 |
2.5015 |
2.5015 |
3.7688 |
3.7688 |
7.7040 |
7.7040 |
| H8 |
6.6849 |
1.0833 |
4.6481 |
3.2247 |
5.1543 |
2.1159 |
7.2157 |
| 7.1120 |
7.1120 |
4.9478 |
4.9478 |
5.2061 |
5.2061 |
1.7542 |
1.7542 |
| H9 |
1.0857 |
6.7868 |
2.8104 |
4.1862 |
2.1775 |
5.3450 |
1.7535 |
7.1120 |
| 1.7548 |
3.0671 |
2.5203 |
3.1253 |
2.5909 |
7.1913 |
7.4023 |
| H10 |
1.0857 |
6.7868 |
2.8104 |
4.1862 |
2.1775 |
5.3450 |
1.7535 |
7.1120 |
1.7548 |
| 2.5203 |
3.0671 |
2.5909 |
3.1253 |
7.4023 |
7.1913 |
| H11 |
2.1614 |
4.8882 |
2.1571 |
2.7495 |
1.0844 |
3.6217 |
2.5015 |
4.9478 |
3.0671 |
2.5203 |
| 1.7410 |
2.5030 |
3.0489 |
5.6528 |
5.3759 |
| H12 |
2.1614 |
4.8882 |
2.1571 |
2.7495 |
1.0844 |
3.6217 |
2.5015 |
4.9478 |
2.5203 |
3.0671 |
1.7410 |
| 3.0489 |
2.5030 |
5.3759 |
5.6528 |
| H13 |
2.7718 |
4.6222 |
1.0850 |
2.0980 |
2.1617 |
3.2023 |
3.7688 |
5.2061 |
3.1253 |
2.5909 |
2.5030 |
3.0489 |
| 1.7409 |
5.1942 |
4.8915 |
| H14 |
2.7718 |
4.6222 |
1.0850 |
2.0980 |
2.1617 |
3.2023 |
3.7688 |
5.2061 |
2.5909 |
3.1253 |
3.0489 |
2.5030 |
1.7409 |
| 4.8915 |
5.1942 |
| H15 |
6.9942 |
1.0832 |
4.6476 |
3.2224 |
5.5571 |
2.1160 |
7.7040 |
1.7542 |
7.1913 |
7.4023 |
5.6528 |
5.3759 |
5.1942 |
4.8915 |
| 1.7541 |
| H16 |
6.9942 |
1.0832 |
4.6476 |
3.2224 |
5.5571 |
2.1160 |
7.7040 |
1.7542 |
7.4023 |
7.1913 |
5.3759 |
5.6528 |
4.8915 |
5.1942 |
1.7541 |
|
Maximum atom distance is 7.7040Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
111.924 |
|
C2 |
C6 |
C4 |
179.758 |
|
C3 |
C4 |
C6 |
179.634 |
|
C4 |
C3 |
C5 |
113.086 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.929 |
|
C1 |
C5 |
H12 |
109.929 |
|
C3 |
C5 |
H11 |
109.067 |
|
C3 |
C5 |
H12 |
109.067 |
|
C4 |
C3 |
H13 |
109.040 |
|
C4 |
C3 |
H14 |
109.040 |
|
C5 |
C1 |
H7 |
111.027 |
|
C5 |
C1 |
H9 |
111.134 |
|
C5 |
C1 |
H10 |
111.134 |
|
C5 |
C3 |
H13 |
109.394 |
|
C5 |
C3 |
H14 |
109.394 |
|
C6 |
C2 |
H8 |
110.774 |
|
C6 |
C2 |
H15 |
110.791 |
|
C6 |
C2 |
H16 |
110.791 |
|
H7 |
C1 |
H9 |
107.781 |
|
H7 |
C1 |
H10 |
107.781 |
|
H8 |
C2 |
H15 |
108.126 |
|
H8 |
C2 |
H16 |
108.126 |
|
H9 |
C1 |
H10 |
107.826 |
|
H11 |
C5 |
H12 |
106.784 |
|
H13 |
C3 |
H14 |
106.684 |
|
H15 |
C2 |
H16 |
108.126 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.