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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1801 |
-2.8366 |
0.0000 |
|
-3.0690 |
-0.1430 |
0.0000 |
| C2 |
-1.6835 |
2.8765 |
0.0000 |
|
3.3197 |
-0.2953 |
0.0000 |
| C3 |
0.9241 |
-0.3116 |
0.0000 |
|
-0.6761 |
0.7028 |
0.0000 |
| C4 |
0.0000 |
0.8307 |
0.0000 |
|
0.7513 |
0.3544 |
0.0000 |
| C5 |
0.2060 |
-1.6644 |
0.0000 |
|
-1.5932 |
-0.5238 |
0.0000 |
| C6 |
-0.7549 |
1.7423 |
0.0000 |
|
1.8978 |
0.0606 |
0.0000 |
| H7 |
0.6503 |
-3.7818 |
0.0000 |
|
-3.6977 |
-1.0254 |
0.0000 |
| H8 |
-2.7091 |
2.5304 |
0.0000 |
|
3.4443 |
-1.3706 |
0.0000 |
| H9 |
1.8196 |
-2.8163 |
0.8762 |
|
-3.3234 |
0.4441 |
0.8762 |
| H10 |
1.8196 |
-2.8163 |
-0.8762 |
|
-3.3234 |
0.4441 |
-0.8762 |
| H11 |
-0.4400 |
-1.7208 |
-0.8690 |
|
-1.3685 |
-1.1321 |
-0.8690 |
| H12 |
-0.4400 |
-1.7208 |
0.8690 |
|
-1.3685 |
-1.1321 |
0.8690 |
| H13 |
1.5686 |
-0.2407 |
-0.8697 |
|
-0.8869 |
1.3159 |
-0.8697 |
| H14 |
1.5686 |
-0.2407 |
0.8697 |
|
-0.8869 |
1.3159 |
0.8697 |
| H15 |
-1.5340 |
3.4931 |
0.8771 |
|
3.8136 |
0.1030 |
0.8771 |
| H16 |
-1.5340 |
3.4931 |
-0.8771 |
|
3.8136 |
0.1030 |
-0.8771 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.3906 |
2.5380 |
3.8526 |
1.5242 |
4.9710 |
1.0835 |
6.6280 |
1.0849 |
1.0849 |
2.1506 |
2.1506 |
2.7652 |
2.7652 |
6.9427 |
6.9427 |
| C2 |
6.3906 |
| 4.1186 |
2.6494 |
4.9182 |
1.4658 |
7.0554 |
1.0825 |
6.7414 |
6.7414 |
4.8410 |
4.8410 |
4.5878 |
4.5878 |
1.0825 |
1.0825 |
| C3 |
2.5380 |
4.1186 |
|
1.4693 |
1.5315 |
2.6528 |
3.4810 |
4.6127 |
2.8006 |
2.8006 |
2.1451 |
2.1451 |
1.0848 |
1.0848 |
4.6138 |
4.6138 |
| C4 |
3.8526 |
2.6494 |
1.4693 |
| 2.5036 |
1.1835 |
4.6582 |
3.1982 |
4.1689 |
4.1689 |
2.7311 |
2.7311 |
2.0891 |
2.0891 |
3.1954 |
3.1954 |
| C5 |
1.5242 |
4.9182 |
1.5315 |
2.5036 |
| 3.5396 |
2.1635 |
5.1082 |
2.1676 |
2.1676 |
1.0843 |
1.0843 |
2.1541 |
2.1541 |
5.5132 |
5.5132 |
| C6 |
4.9710 |
1.4658 |
2.6528 |
1.1835 |
3.5396 |
| 5.7000 |
2.1072 |
5.3081 |
5.3081 |
3.5843 |
3.5843 |
3.1759 |
3.1759 |
2.1075 |
2.1075 |
| H7 |
1.0835 |
7.0554 |
3.4810 |
4.6582 |
2.1635 |
5.7000 |
| 7.1505 |
1.7514 |
1.7514 |
2.4883 |
2.4883 |
3.7602 |
3.7602 |
7.6462 |
7.6462 |
| H8 |
6.6280 |
1.0825 |
4.6127 |
3.1982 |
5.1082 |
2.1072 |
7.1505 |
| 7.0615 |
7.0615 |
4.8965 |
4.8965 |
5.1704 |
5.1704 |
1.7541 |
1.7541 |
| H9 |
1.0849 |
6.7414 |
2.8006 |
4.1689 |
2.1676 |
5.3081 |
1.7514 |
7.0615 |
| 1.7523 |
3.0581 |
2.5112 |
3.1217 |
2.5879 |
7.1453 |
7.3572 |
| H10 |
1.0849 |
6.7414 |
2.8006 |
4.1689 |
2.1676 |
5.3081 |
1.7514 |
7.0615 |
1.7523 |
| 2.5112 |
3.0581 |
2.5879 |
3.1217 |
7.3572 |
7.1453 |
| H11 |
2.1506 |
4.8410 |
2.1451 |
2.7311 |
1.0843 |
3.5843 |
2.4883 |
4.8965 |
3.0581 |
2.5112 |
| 1.7380 |
2.4950 |
3.0411 |
5.6062 |
5.3274 |
| H12 |
2.1506 |
4.8410 |
2.1451 |
2.7311 |
1.0843 |
3.5843 |
2.4883 |
4.8965 |
2.5112 |
3.0581 |
1.7380 |
| 3.0411 |
2.4950 |
5.3274 |
5.6062 |
| H13 |
2.7652 |
4.5878 |
1.0848 |
2.0891 |
2.1541 |
3.1759 |
3.7602 |
5.1704 |
3.1217 |
2.5879 |
2.4950 |
3.0411 |
| 1.7393 |
5.1592 |
4.8545 |
| H14 |
2.7652 |
4.5878 |
1.0848 |
2.0891 |
2.1541 |
3.1759 |
3.7602 |
5.1704 |
2.5879 |
3.1217 |
3.0411 |
2.4950 |
1.7393 |
| 4.8545 |
5.1592 |
| H15 |
6.9427 |
1.0825 |
4.6138 |
3.1954 |
5.5132 |
2.1075 |
7.6462 |
1.7541 |
7.1453 |
7.3572 |
5.6062 |
5.3274 |
5.1592 |
4.8545 |
| 1.7542 |
| H16 |
6.9427 |
1.0825 |
4.6138 |
3.1954 |
5.5132 |
2.1075 |
7.6462 |
1.7541 |
7.3572 |
7.1453 |
5.3274 |
5.6062 |
4.8545 |
5.1592 |
1.7542 |
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Maximum atom distance is 7.6462Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.313 |
|
C2 |
C6 |
C4 |
179.680 |
|
C3 |
C4 |
C6 |
179.341 |
|
C4 |
C3 |
C5 |
113.069 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.924 |
|
C1 |
C5 |
H12 |
109.924 |
|
C3 |
C5 |
H11 |
108.982 |
|
C3 |
C5 |
H12 |
108.982 |
|
C4 |
C3 |
H13 |
108.832 |
|
C4 |
C3 |
H14 |
108.832 |
|
C5 |
C1 |
H7 |
111.001 |
|
C5 |
C1 |
H9 |
111.243 |
|
C5 |
C1 |
H10 |
111.243 |
|
C5 |
C3 |
H13 |
109.655 |
|
C5 |
C3 |
H14 |
109.655 |
|
C6 |
C2 |
H8 |
110.663 |
|
C6 |
C2 |
H15 |
110.686 |
|
C6 |
C2 |
H16 |
110.686 |
|
H7 |
C1 |
H9 |
107.733 |
|
H7 |
C1 |
H10 |
107.733 |
|
H8 |
C2 |
H15 |
108.238 |
|
H8 |
C2 |
H16 |
108.238 |
|
H9 |
C1 |
H10 |
107.720 |
|
H11 |
C5 |
H12 |
106.540 |
|
H13 |
C3 |
H14 |
106.585 |
|
H15 |
C2 |
H16 |
108.237 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.