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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 C6H10 (2-Hexyne)
1A' C1
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3 INChIKey=MELUCTCJOARQQG-UHFFFAOYSA-N
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3425 |
-2.7664 |
0.0000 |
|
-1.7854 |
2.5035 |
0.0000 |
| C2 |
-1.9356 |
2.8307 |
0.0000 |
|
1.5577 |
-3.0550 |
0.0000 |
| C3 |
0.9895 |
-0.2214 |
0.0000 |
|
0.2796 |
0.9746 |
0.0000 |
| C4 |
0.0000 |
0.8909 |
0.0000 |
|
0.7820 |
-0.4267 |
0.0000 |
| C5 |
0.3051 |
-1.6183 |
0.0000 |
|
-1.2745 |
1.0430 |
0.0000 |
| C6 |
-0.9003 |
1.7585 |
0.0000 |
|
1.1124 |
-1.6326 |
0.0000 |
| H7 |
0.8470 |
-3.7523 |
0.0000 |
|
-2.8881 |
2.5408 |
0.0000 |
| H8 |
-2.9505 |
2.3958 |
0.0000 |
|
0.6898 |
-3.7376 |
0.0000 |
| H9 |
1.9932 |
-2.7158 |
0.8919 |
|
-1.4293 |
3.0505 |
0.8919 |
| H10 |
1.9932 |
-2.7158 |
-0.8919 |
|
-1.4293 |
3.0505 |
-0.8919 |
| H11 |
-0.3502 |
-1.6947 |
-0.8851 |
|
-1.6554 |
0.5044 |
-0.8851 |
| H12 |
-0.3502 |
-1.6947 |
0.8851 |
|
-1.6554 |
0.5044 |
0.8851 |
| H13 |
1.6437 |
-0.1300 |
-0.8862 |
|
0.6732 |
1.5051 |
-0.8862 |
| H14 |
1.6437 |
-0.1300 |
0.8862 |
|
0.6732 |
1.5051 |
0.8862 |
| H15 |
-1.8372 |
3.4709 |
0.8941 |
|
2.1669 |
-3.2753 |
0.8941 |
| H16 |
-1.8372 |
3.4709 |
-0.8941 |
|
2.1669 |
-3.2753 |
-0.8941 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.4864 |
2.5694 |
3.8959 |
1.5473 |
5.0502 |
1.1034 |
6.7140 |
1.1052 |
1.1052 |
2.1901 |
2.1901 |
2.7977 |
2.7977 |
7.0579 |
7.0579 |
| C2 |
6.4864 |
| 4.2275 |
2.7404 |
4.9815 |
1.4905 |
7.1469 |
1.1042 |
6.8553 |
6.8553 |
4.8762 |
4.8762 |
4.7289 |
4.7289 |
1.1041 |
1.1041 |
| C3 |
2.5694 |
4.2275 |
|
1.4887 |
1.5556 |
2.7370 |
3.5337 |
4.7300 |
2.8329 |
2.8329 |
2.1791 |
2.1791 |
1.1053 |
1.1053 |
4.7353 |
4.7353 |
| C4 |
3.8959 |
2.7404 |
1.4887 |
| 2.5277 |
1.2503 |
4.7197 |
3.3121 |
4.2162 |
4.2162 |
2.7552 |
2.7552 |
2.1282 |
2.1282 |
3.2911 |
3.2911 |
| C5 |
1.5473 |
4.9815 |
1.5556 |
2.5277 |
| 3.5855 |
2.2017 |
5.1684 |
2.2022 |
2.2022 |
1.1039 |
1.1039 |
2.1892 |
2.1892 |
5.5937 |
5.5937 |
| C6 |
5.0502 |
1.4905 |
2.7370 |
1.2503 |
3.5855 |
| 5.7811 |
2.1470 |
5.4025 |
5.4025 |
3.6070 |
3.6070 |
3.2899 |
3.2899 |
2.1470 |
2.1470 |
| H7 |
1.1034 |
7.1469 |
3.5337 |
4.7197 |
2.2017 |
5.7811 |
| 7.2263 |
1.7842 |
1.7842 |
2.5397 |
2.5397 |
3.8133 |
3.8133 |
7.7575 |
7.7575 |
| H8 |
6.7140 |
1.1042 |
4.7300 |
3.3121 |
5.1684 |
2.1470 |
7.2263 |
| 7.1669 |
7.1669 |
4.9272 |
4.9272 |
5.3171 |
5.3171 |
1.7874 |
1.7874 |
| H9 |
1.1052 |
6.8553 |
2.8329 |
4.2162 |
2.2022 |
5.4025 |
1.7842 |
7.1669 |
| 1.7838 |
3.1131 |
2.5562 |
3.1576 |
2.6094 |
7.2765 |
7.4925 |
| H10 |
1.1052 |
6.8553 |
2.8329 |
4.2162 |
2.2022 |
5.4025 |
1.7842 |
7.1669 |
1.7838 |
| 2.5562 |
3.1131 |
2.6094 |
3.1576 |
7.4925 |
7.2765 |
| H11 |
2.1901 |
4.8762 |
2.1791 |
2.7552 |
1.1039 |
3.6070 |
2.5397 |
4.9272 |
3.1131 |
2.5562 |
| 1.7701 |
2.5346 |
3.0922 |
5.6622 |
5.3754 |
| H12 |
2.1901 |
4.8762 |
2.1791 |
2.7552 |
1.1039 |
3.6070 |
2.5397 |
4.9272 |
2.5562 |
3.1131 |
1.7701 |
| 3.0922 |
2.5346 |
5.3754 |
5.6622 |
| H13 |
2.7977 |
4.7289 |
1.1053 |
2.1282 |
2.1892 |
3.2899 |
3.8133 |
5.3171 |
3.1576 |
2.6094 |
2.5346 |
3.0922 |
| 1.7724 |
5.3153 |
5.0083 |
| H14 |
2.7977 |
4.7289 |
1.1053 |
2.1282 |
2.1892 |
3.2899 |
3.8133 |
5.3171 |
2.6094 |
3.1576 |
3.0922 |
2.5346 |
1.7724 |
| 5.0083 |
5.3153 |
| H15 |
7.0579 |
1.1041 |
4.7353 |
3.2911 |
5.5937 |
2.1470 |
7.7575 |
1.7874 |
7.2765 |
7.4925 |
5.6622 |
5.3754 |
5.3153 |
5.0083 |
| 1.7882 |
| H16 |
7.0579 |
1.1041 |
4.7353 |
3.2911 |
5.5937 |
2.1470 |
7.7575 |
1.7874 |
7.4925 |
7.2765 |
5.3754 |
5.6622 |
5.0083 |
5.3153 |
1.7882 |
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Maximum atom distance is 7.7575Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
111.800 |
|
C2 |
C6 |
C4 |
177.935 |
|
C3 |
C4 |
C6 |
175.597 |
|
C4 |
C3 |
C5 |
112.242 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.280 |
|
C1 |
C5 |
H12 |
110.280 |
|
C3 |
C5 |
H11 |
108.863 |
|
C3 |
C5 |
H12 |
108.863 |
|
C4 |
C3 |
H13 |
109.366 |
|
C4 |
C3 |
H14 |
109.366 |
|
C5 |
C1 |
H7 |
111.218 |
|
C5 |
C1 |
H9 |
111.149 |
|
C5 |
C1 |
H10 |
111.149 |
|
C5 |
C3 |
H13 |
109.554 |
|
C5 |
C3 |
H14 |
109.554 |
|
C6 |
C2 |
H8 |
110.797 |
|
C6 |
C2 |
H15 |
110.807 |
|
C6 |
C2 |
H16 |
110.807 |
|
H7 |
C1 |
H9 |
107.774 |
|
H7 |
C1 |
H10 |
107.774 |
|
H8 |
C2 |
H15 |
108.080 |
|
H8 |
C2 |
H16 |
108.080 |
|
H9 |
C1 |
H10 |
107.606 |
|
H11 |
C5 |
H12 |
106.601 |
|
H13 |
C3 |
H14 |
106.598 |
|
H15 |
C2 |
H16 |
108.160 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.