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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
HF/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1792 |
-2.8366 |
0.0000 |
|
-2.0518 |
2.2863 |
0.0000 |
| C2 |
-1.6819 |
2.8774 |
0.0000 |
|
1.8721 |
-2.7575 |
0.0000 |
| C3 |
0.9233 |
-0.3124 |
0.0000 |
|
0.1159 |
0.9678 |
0.0000 |
| C4 |
0.0000 |
0.8305 |
0.0000 |
|
0.7495 |
-0.3578 |
0.0000 |
| C5 |
0.2050 |
-1.6647 |
0.0000 |
|
-1.4140 |
0.9022 |
0.0000 |
| C6 |
-0.7539 |
1.7426 |
0.0000 |
|
1.2478 |
-1.4311 |
0.0000 |
| H7 |
0.6492 |
-3.7816 |
0.0000 |
|
-3.1329 |
2.2152 |
0.0000 |
| H8 |
-2.7075 |
2.5317 |
0.0000 |
|
1.1182 |
-3.5341 |
0.0000 |
| H9 |
1.8186 |
-2.8162 |
0.8762 |
|
-1.7579 |
2.8545 |
0.8762 |
| H10 |
1.8186 |
-2.8162 |
-0.8762 |
|
-1.7579 |
2.8545 |
-0.8762 |
| H11 |
-0.4408 |
-1.7212 |
-0.8691 |
|
-1.7431 |
0.3438 |
-0.8691 |
| H12 |
-0.4408 |
-1.7212 |
0.8691 |
|
-1.7431 |
0.3438 |
0.8691 |
| H13 |
1.5678 |
-0.2418 |
-0.8695 |
|
0.4573 |
1.5190 |
-0.8695 |
| H14 |
1.5678 |
-0.2418 |
0.8695 |
|
0.4573 |
1.5190 |
0.8695 |
| H15 |
-1.5318 |
3.4936 |
0.8770 |
|
2.4928 |
-2.8875 |
0.8770 |
| H16 |
-1.5318 |
3.4936 |
-0.8770 |
|
2.4928 |
-2.8875 |
-0.8770 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.3903 |
2.5372 |
3.8521 |
1.5240 |
4.9705 |
1.0835 |
6.6277 |
1.0849 |
1.0849 |
2.1504 |
2.1504 |
2.7641 |
2.7641 |
6.9420 |
6.9420 |
| C2 |
6.3903 |
| 4.1185 |
2.6492 |
4.9185 |
1.4660 |
7.0553 |
1.0824 |
6.7408 |
6.7408 |
4.8418 |
4.8418 |
4.5876 |
4.5876 |
1.0823 |
1.0823 |
| C3 |
2.5372 |
4.1185 |
|
1.4693 |
1.5313 |
2.6525 |
3.4800 |
4.6121 |
2.7997 |
2.7997 |
2.1449 |
2.1449 |
1.0847 |
1.0847 |
4.6133 |
4.6133 |
| C4 |
3.8521 |
2.6492 |
1.4693 |
| 2.5037 |
1.1833 |
4.6576 |
3.1976 |
4.1682 |
4.1682 |
2.7314 |
2.7314 |
2.0890 |
2.0890 |
3.1949 |
3.1949 |
| C5 |
1.5240 |
4.9185 |
1.5313 |
2.5037 |
| 3.5397 |
2.1630 |
5.1081 |
2.1674 |
2.1674 |
1.0842 |
1.0842 |
2.1536 |
2.1536 |
5.5131 |
5.5131 |
| C6 |
4.9705 |
1.4660 |
2.6525 |
1.1833 |
3.5397 |
| 5.6996 |
2.1070 |
5.3074 |
5.3074 |
3.5848 |
3.5848 |
3.1755 |
3.1755 |
2.1072 |
2.1072 |
| H7 |
1.0835 |
7.0553 |
3.4800 |
4.6576 |
2.1630 |
5.6996 |
| 7.1503 |
1.7514 |
1.7514 |
2.4878 |
2.4878 |
3.7590 |
3.7590 |
7.6456 |
7.6456 |
| H8 |
6.6277 |
1.0824 |
4.6121 |
3.1976 |
5.1081 |
2.1070 |
7.1503 |
| 7.0608 |
7.0608 |
4.8970 |
4.8970 |
5.1698 |
5.1698 |
1.7541 |
1.7541 |
| H9 |
1.0849 |
6.7408 |
2.7997 |
4.1682 |
2.1674 |
5.3074 |
1.7514 |
7.0608 |
| 1.7523 |
3.0578 |
2.5108 |
3.1206 |
2.5866 |
7.1442 |
7.3562 |
| H10 |
1.0849 |
6.7408 |
2.7997 |
4.1682 |
2.1674 |
5.3074 |
1.7514 |
7.0608 |
1.7523 |
| 2.5108 |
3.0578 |
2.5866 |
3.1206 |
7.3562 |
7.1442 |
| H11 |
2.1504 |
4.8418 |
2.1449 |
2.7314 |
1.0842 |
3.5848 |
2.4878 |
4.8970 |
3.0578 |
2.5108 |
| 1.7382 |
2.4946 |
3.0407 |
5.6065 |
5.3277 |
| H12 |
2.1504 |
4.8418 |
2.1449 |
2.7314 |
1.0842 |
3.5848 |
2.4878 |
4.8970 |
2.5108 |
3.0578 |
1.7382 |
| 3.0407 |
2.4946 |
5.3277 |
5.6065 |
| H13 |
2.7641 |
4.5876 |
1.0847 |
2.0890 |
2.1536 |
3.1755 |
3.7590 |
5.1698 |
3.1206 |
2.5866 |
2.4946 |
3.0407 |
| 1.7390 |
5.1586 |
4.8539 |
| H14 |
2.7641 |
4.5876 |
1.0847 |
2.0890 |
2.1536 |
3.1755 |
3.7590 |
5.1698 |
2.5866 |
3.1206 |
3.0407 |
2.4946 |
1.7390 |
| 4.8539 |
5.1586 |
| H15 |
6.9420 |
1.0823 |
4.6133 |
3.1949 |
5.5131 |
2.1072 |
7.6456 |
1.7541 |
7.1442 |
7.3562 |
5.6065 |
5.3277 |
5.1586 |
4.8539 |
| 1.7541 |
| H16 |
6.9420 |
1.0823 |
4.6133 |
3.1949 |
5.5131 |
2.1072 |
7.6456 |
1.7541 |
7.3562 |
7.1442 |
5.3277 |
5.6065 |
4.8539 |
5.1586 |
1.7541 |
|
Maximum atom distance is 7.6456Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.285 |
|
C2 |
C6 |
C4 |
179.700 |
|
C3 |
C4 |
C6 |
179.357 |
|
C4 |
C3 |
C5 |
113.093 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.922 |
|
C1 |
C5 |
H12 |
109.922 |
|
C3 |
C5 |
H11 |
108.987 |
|
C3 |
C5 |
H12 |
108.987 |
|
C4 |
C3 |
H13 |
108.830 |
|
C4 |
C3 |
H14 |
108.830 |
|
C5 |
C1 |
H7 |
110.974 |
|
C5 |
C1 |
H9 |
111.243 |
|
C5 |
C1 |
H10 |
111.243 |
|
C5 |
C3 |
H13 |
109.648 |
|
C5 |
C3 |
H14 |
109.648 |
|
C6 |
C2 |
H8 |
110.648 |
|
C6 |
C2 |
H15 |
110.667 |
|
C6 |
C2 |
H16 |
110.667 |
|
H7 |
C1 |
H9 |
107.741 |
|
H7 |
C1 |
H10 |
107.741 |
|
H8 |
C2 |
H15 |
108.255 |
|
H8 |
C2 |
H16 |
108.255 |
|
H9 |
C1 |
H10 |
107.731 |
|
H11 |
C5 |
H12 |
106.566 |
|
H13 |
C3 |
H14 |
106.577 |
|
H15 |
C2 |
H16 |
108.259 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.