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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2483 |
-2.8157 |
0.0000 |
|
-1.9655 |
2.3714 |
0.0000 |
| C2 |
-1.7655 |
2.8306 |
0.0000 |
|
1.7485 |
-2.8412 |
0.0000 |
| C3 |
0.9401 |
-0.2840 |
0.0000 |
|
0.1643 |
0.9682 |
0.0000 |
| C4 |
0.0000 |
0.8336 |
0.0000 |
|
0.7465 |
-0.3712 |
0.0000 |
| C5 |
0.2442 |
-1.6609 |
0.0000 |
|
-1.3785 |
0.9582 |
0.0000 |
| C6 |
-0.8037 |
1.7353 |
0.0000 |
|
1.1959 |
-1.4923 |
0.0000 |
| H7 |
0.7359 |
-3.7829 |
0.0000 |
|
-3.0596 |
2.3432 |
0.0000 |
| H8 |
-2.7946 |
2.4537 |
0.0000 |
|
0.9528 |
-3.5948 |
0.0000 |
| H9 |
1.8949 |
-2.7801 |
0.8840 |
|
-1.6456 |
2.9345 |
0.8840 |
| H10 |
1.8949 |
-2.7801 |
-0.8840 |
|
-1.6456 |
2.9345 |
-0.8840 |
| H11 |
-0.4086 |
-1.7270 |
-0.8774 |
|
-1.7283 |
0.4031 |
-0.8774 |
| H12 |
-0.4086 |
-1.7270 |
0.8774 |
|
-1.7283 |
0.4031 |
0.8774 |
| H13 |
1.5971 |
-0.2107 |
-0.8772 |
|
0.5224 |
1.5238 |
-0.8772 |
| H14 |
1.5971 |
-0.2107 |
0.8772 |
|
0.5224 |
1.5238 |
0.8772 |
| H15 |
-1.6439 |
3.4657 |
0.8844 |
|
2.3713 |
-3.0151 |
0.8844 |
| H16 |
-1.6439 |
3.4657 |
-0.8844 |
|
2.3713 |
-3.0151 |
-0.8844 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.4003 |
2.5504 |
3.8570 |
1.5303 |
4.9922 |
1.0945 |
6.6417 |
1.0959 |
1.0959 |
2.1680 |
2.1680 |
2.7708 |
2.7708 |
6.9716 |
6.9716 |
| C2 |
6.4003 |
| 4.1257 |
2.6655 |
4.9207 |
1.4577 |
7.0708 |
1.0959 |
6.7573 |
6.7573 |
4.8356 |
4.8356 |
4.6180 |
4.6180 |
1.0956 |
1.0956 |
| C3 |
2.5504 |
4.1257 |
|
1.4605 |
1.5428 |
2.6680 |
3.5049 |
4.6307 |
2.8149 |
2.8149 |
2.1613 |
2.1613 |
1.0984 |
1.0984 |
4.6390 |
4.6390 |
| C4 |
3.8570 |
2.6655 |
1.4605 |
| 2.5065 |
1.2078 |
4.6749 |
3.2303 |
4.1751 |
4.1751 |
2.7375 |
2.7375 |
2.1002 |
2.1002 |
3.2268 |
3.2268 |
| C5 |
1.5303 |
4.9207 |
1.5428 |
2.5065 |
| 3.5542 |
2.1782 |
5.1151 |
2.1815 |
2.1815 |
1.0956 |
1.0956 |
2.1686 |
2.1686 |
5.5344 |
5.5344 |
| C6 |
4.9922 |
1.4577 |
2.6680 |
1.2078 |
3.5542 |
| 5.7289 |
2.1166 |
5.3341 |
5.3341 |
3.5935 |
3.5935 |
3.2125 |
3.2125 |
2.1172 |
2.1172 |
| H7 |
1.0945 |
7.0708 |
3.5049 |
4.6749 |
2.1782 |
5.7289 |
| 7.1666 |
1.7693 |
1.7693 |
2.5113 |
2.5113 |
3.7779 |
3.7779 |
7.6804 |
7.6804 |
| H8 |
6.6417 |
1.0959 |
4.6307 |
3.2303 |
5.1151 |
2.1166 |
7.1666 |
| 7.0828 |
7.0828 |
4.8930 |
4.8930 |
5.2111 |
5.2111 |
1.7693 |
1.7693 |
| H9 |
1.0959 |
6.7573 |
2.8149 |
4.1751 |
2.1815 |
5.3341 |
1.7693 |
7.0828 |
| 1.7681 |
3.0851 |
2.5328 |
3.1293 |
2.5866 |
7.1787 |
7.3933 |
| H10 |
1.0959 |
6.7573 |
2.8149 |
4.1751 |
2.1815 |
5.3341 |
1.7693 |
7.0828 |
1.7681 |
| 2.5328 |
3.0851 |
2.5866 |
3.1293 |
7.3933 |
7.1787 |
| H11 |
2.1680 |
4.8356 |
2.1613 |
2.7375 |
1.0956 |
3.5935 |
2.5113 |
4.8930 |
3.0851 |
2.5328 |
| 1.7548 |
2.5143 |
3.0660 |
5.6209 |
5.3377 |
| H12 |
2.1680 |
4.8356 |
2.1613 |
2.7375 |
1.0956 |
3.5935 |
2.5113 |
4.8930 |
2.5328 |
3.0851 |
1.7548 |
| 3.0660 |
2.5143 |
5.3377 |
5.6209 |
| H13 |
2.7708 |
4.6180 |
1.0984 |
2.1002 |
2.1686 |
3.2125 |
3.7779 |
5.2111 |
3.1293 |
2.5866 |
2.5143 |
3.0660 |
| 1.7544 |
5.2080 |
4.9010 |
| H14 |
2.7708 |
4.6180 |
1.0984 |
2.1002 |
2.1686 |
3.2125 |
3.7779 |
5.2111 |
2.5866 |
3.1293 |
3.0660 |
2.5143 |
1.7544 |
| 4.9010 |
5.2080 |
| H15 |
6.9716 |
1.0956 |
4.6390 |
3.2268 |
5.5344 |
2.1172 |
7.6804 |
1.7693 |
7.1787 |
7.3933 |
5.6209 |
5.3377 |
5.2080 |
4.9010 |
| 1.7688 |
| H16 |
6.9716 |
1.0956 |
4.6390 |
3.2268 |
5.5344 |
2.1172 |
7.6804 |
1.7693 |
7.3933 |
7.1787 |
5.3377 |
5.6209 |
4.9010 |
5.2080 |
1.7688 |
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Maximum atom distance is 7.6804Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.180 |
|
C2 |
C6 |
C4 |
179.570 |
|
C3 |
C4 |
C6 |
178.354 |
|
C4 |
C3 |
C5 |
113.117 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.207 |
|
C1 |
C5 |
H12 |
110.207 |
|
C3 |
C5 |
H11 |
108.820 |
|
C3 |
C5 |
H12 |
108.820 |
|
C4 |
C3 |
H13 |
109.506 |
|
C4 |
C3 |
H14 |
109.506 |
|
C5 |
C1 |
H7 |
111.081 |
|
C5 |
C1 |
H9 |
111.261 |
|
C5 |
C1 |
H10 |
111.261 |
|
C5 |
C3 |
H13 |
109.231 |
|
C5 |
C3 |
H14 |
109.231 |
|
C6 |
C2 |
H8 |
111.170 |
|
C6 |
C2 |
H15 |
111.244 |
|
C6 |
C2 |
H16 |
111.244 |
|
H7 |
C1 |
H9 |
107.757 |
|
H7 |
C1 |
H10 |
107.757 |
|
H8 |
C2 |
H15 |
107.675 |
|
H8 |
C2 |
H16 |
107.675 |
|
H9 |
C1 |
H10 |
107.548 |
|
H11 |
C5 |
H12 |
106.426 |
|
H13 |
C3 |
H14 |
106.001 |
|
H15 |
C2 |
H16 |
107.652 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.