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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
PM3
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1800 |
-2.7893 |
0.0000 |
|
-1.9792 |
2.2925 |
0.0000 |
| C2 |
-1.6737 |
2.8257 |
0.0000 |
|
1.7934 |
-2.7513 |
0.0000 |
| C3 |
0.9245 |
-0.2982 |
0.0000 |
|
0.1417 |
0.9610 |
0.0000 |
| C4 |
0.0000 |
0.8043 |
0.0000 |
|
0.7213 |
-0.3559 |
0.0000 |
| C5 |
0.1985 |
-1.6391 |
0.0000 |
|
-1.3821 |
0.9033 |
0.0000 |
| C6 |
-0.7613 |
1.7224 |
0.0000 |
|
1.2077 |
-1.4449 |
0.0000 |
| H7 |
0.6598 |
-3.7556 |
0.0000 |
|
-3.0759 |
2.2536 |
0.0000 |
| H8 |
-2.7123 |
2.4696 |
0.0000 |
|
1.0144 |
-3.5252 |
0.0000 |
| H9 |
1.8309 |
-2.7670 |
0.8844 |
|
-1.6712 |
2.8663 |
0.8844 |
| H10 |
1.8309 |
-2.7670 |
-0.8844 |
|
-1.6712 |
2.8663 |
-0.8844 |
| H11 |
-0.4677 |
-1.7074 |
-0.8821 |
|
-1.7381 |
0.3361 |
-0.8821 |
| H12 |
-0.4677 |
-1.7074 |
0.8821 |
|
-1.7381 |
0.3361 |
0.8821 |
| H13 |
1.5847 |
-0.2123 |
-0.8869 |
|
0.5109 |
1.5151 |
-0.8869 |
| H14 |
1.5847 |
-0.2123 |
0.8869 |
|
0.5109 |
1.5151 |
0.8869 |
| H15 |
-1.5254 |
3.4521 |
0.8896 |
|
2.4207 |
-2.8955 |
0.8896 |
| H16 |
-1.5254 |
3.4521 |
-0.8896 |
|
2.4207 |
-2.8955 |
-0.8896 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.2986 |
2.5042 |
3.7824 |
1.5120 |
4.9117 |
1.0974 |
6.5427 |
1.0983 |
1.0983 |
2.1596 |
2.1596 |
2.7553 |
2.7553 |
6.8604 |
6.8604 |
| C2 |
6.2986 |
| 4.0632 |
2.6244 |
4.8415 |
1.4317 |
6.9828 |
1.0980 |
6.6591 |
6.6591 |
4.7730 |
4.7730 |
4.5424 |
4.5424 |
1.0981 |
1.0981 |
| C3 |
2.5042 |
4.0632 |
|
1.4389 |
1.5249 |
2.6315 |
3.4675 |
4.5703 |
2.7747 |
2.7747 |
2.1685 |
2.1685 |
1.1090 |
1.1090 |
4.5671 |
4.5671 |
| C4 |
3.7824 |
2.6244 |
1.4389 |
| 2.4515 |
1.1927 |
4.6074 |
3.1828 |
4.1096 |
4.1096 |
2.7029 |
2.7029 |
2.0812 |
2.0812 |
3.1826 |
3.1826 |
| C5 |
1.5120 |
4.8415 |
1.5249 |
2.4515 |
| 3.4959 |
2.1662 |
5.0354 |
2.1723 |
2.1723 |
1.1075 |
1.1075 |
2.1781 |
2.1781 |
5.4483 |
5.4483 |
| C6 |
4.9117 |
1.4317 |
2.6315 |
1.1927 |
3.4959 |
| 5.6594 |
2.0892 |
5.2590 |
5.2590 |
3.5536 |
3.5536 |
3.1676 |
3.1676 |
2.0897 |
2.0897 |
| H7 |
1.0974 |
6.9828 |
3.4675 |
4.6074 |
2.1662 |
5.6594 |
| 7.0799 |
1.7694 |
1.7694 |
2.4989 |
2.4989 |
3.7680 |
3.7680 |
7.5840 |
7.5840 |
| H8 |
6.5427 |
1.0980 |
4.5703 |
3.1828 |
5.0354 |
2.0892 |
7.0799 |
| 6.9890 |
6.9890 |
4.8233 |
4.8233 |
5.1424 |
5.1424 |
1.7792 |
1.7792 |
| H9 |
1.0983 |
6.6591 |
2.7747 |
4.1096 |
2.1723 |
5.2590 |
1.7694 |
6.9890 |
| 1.7687 |
3.0866 |
2.5311 |
3.1185 |
2.5666 |
7.0670 |
7.2862 |
| H10 |
1.0983 |
6.6591 |
2.7747 |
4.1096 |
2.1723 |
5.2590 |
1.7694 |
6.9890 |
1.7687 |
| 2.5311 |
3.0866 |
2.5666 |
3.1185 |
7.2862 |
7.0670 |
| H11 |
2.1596 |
4.7730 |
2.1685 |
2.7029 |
1.1075 |
3.5536 |
2.4989 |
4.8233 |
3.0866 |
2.5311 |
| 1.7642 |
2.5393 |
3.0948 |
5.5568 |
5.2668 |
| H12 |
2.1596 |
4.7730 |
2.1685 |
2.7029 |
1.1075 |
3.5536 |
2.4989 |
4.8233 |
2.5311 |
3.0866 |
1.7642 |
| 3.0948 |
2.5393 |
5.2668 |
5.5568 |
| H13 |
2.7553 |
4.5424 |
1.1090 |
2.0812 |
2.1781 |
3.1676 |
3.7680 |
5.1424 |
3.1185 |
2.5666 |
2.5393 |
3.0948 |
| 1.7739 |
5.1241 |
4.8063 |
| H14 |
2.7553 |
4.5424 |
1.1090 |
2.0812 |
2.1781 |
3.1676 |
3.7680 |
5.1424 |
2.5666 |
3.1185 |
3.0948 |
2.5393 |
1.7739 |
| 4.8063 |
5.1241 |
| H15 |
6.8604 |
1.0981 |
4.5671 |
3.1826 |
5.4483 |
2.0897 |
7.5840 |
1.7792 |
7.0670 |
7.2862 |
5.5568 |
5.2668 |
5.1241 |
4.8063 |
| 1.7793 |
| H16 |
6.8604 |
1.0981 |
4.5671 |
3.1826 |
5.4483 |
2.0897 |
7.5840 |
1.7792 |
7.2862 |
7.0670 |
5.2668 |
5.5568 |
4.8063 |
5.1241 |
1.7793 |
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Maximum atom distance is 7.5840Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.