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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2245 |
-2.8355 |
0.0000 |
|
-3.0851 |
-0.1467 |
0.0000 |
| C2 |
-1.7345 |
2.8631 |
0.0000 |
|
3.3341 |
-0.2993 |
0.0000 |
| C3 |
0.9333 |
-0.2973 |
0.0000 |
|
-0.6773 |
0.7076 |
0.0000 |
| C4 |
0.0000 |
0.8316 |
0.0000 |
|
0.7469 |
0.3656 |
0.0000 |
| C5 |
0.2304 |
-1.6715 |
0.0000 |
|
-1.6027 |
-0.5279 |
0.0000 |
| C6 |
-0.7880 |
1.7496 |
0.0000 |
|
1.9179 |
0.0613 |
0.0000 |
| H7 |
0.7047 |
-3.8000 |
0.0000 |
|
-3.7229 |
-1.0375 |
0.0000 |
| H8 |
-2.7718 |
2.5057 |
0.0000 |
|
3.4691 |
-1.3881 |
0.0000 |
| H9 |
1.8721 |
-2.8063 |
0.8851 |
|
-3.3436 |
0.4478 |
0.8851 |
| H10 |
1.8721 |
-2.8063 |
-0.8851 |
|
-3.3436 |
0.4478 |
-0.8851 |
| H11 |
-0.4240 |
-1.7346 |
-0.8782 |
|
-1.3716 |
-1.1434 |
-0.8782 |
| H12 |
-0.4240 |
-1.7346 |
0.8782 |
|
-1.3716 |
-1.1434 |
0.8782 |
| H13 |
1.5934 |
-0.2306 |
-0.8773 |
|
-0.9076 |
1.3298 |
-0.8773 |
| H14 |
1.5934 |
-0.2306 |
0.8773 |
|
-0.9076 |
1.3298 |
0.8773 |
| H15 |
-1.6050 |
3.4987 |
0.8848 |
|
3.8481 |
0.0965 |
0.8848 |
| H16 |
-1.6050 |
3.4987 |
-0.8848 |
|
3.8481 |
0.0965 |
-0.8848 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.4210 |
2.5549 |
3.8661 |
1.5307 |
5.0073 |
1.0956 |
6.6707 |
1.0971 |
1.0971 |
2.1681 |
2.1681 |
2.7733 |
2.7733 |
6.9937 |
6.9937 |
| C2 |
6.4210 |
| 4.1358 |
2.6712 |
4.9421 |
1.4614 |
7.0955 |
1.0971 |
6.7774 |
6.7774 |
4.8608 |
4.8608 |
4.6277 |
4.6277 |
1.0971 |
1.0971 |
| C3 |
2.5549 |
4.1358 |
|
1.4647 |
1.5436 |
2.6744 |
3.5102 |
4.6458 |
2.8214 |
2.8214 |
2.1632 |
2.1632 |
1.1000 |
1.1000 |
4.6513 |
4.6513 |
| C4 |
3.8661 |
2.6712 |
1.4647 |
| 2.5137 |
1.2098 |
4.6849 |
3.2381 |
4.1860 |
4.1860 |
2.7452 |
2.7452 |
2.1064 |
2.1064 |
3.2361 |
3.2361 |
| C5 |
1.5307 |
4.9421 |
1.5436 |
2.5137 |
| 3.5695 |
2.1806 |
5.1442 |
2.1832 |
2.1832 |
1.0970 |
1.0970 |
2.1688 |
2.1688 |
5.5573 |
5.5573 |
| C6 |
5.0073 |
1.4614 |
2.6744 |
1.2098 |
3.5695 |
| 5.7468 |
2.1230 |
5.3494 |
5.3494 |
3.6115 |
3.6115 |
3.2190 |
3.2190 |
2.1236 |
2.1236 |
| H7 |
1.0956 |
7.0955 |
3.5102 |
4.6849 |
2.1806 |
5.7468 |
| 7.2005 |
1.7702 |
1.7702 |
2.5122 |
2.5122 |
3.7815 |
3.7815 |
7.7064 |
7.7064 |
| H8 |
6.6707 |
1.0971 |
4.6458 |
3.2381 |
5.1442 |
2.1230 |
7.2005 |
| 7.1110 |
7.1110 |
4.9258 |
4.9258 |
5.2261 |
5.2261 |
1.7693 |
1.7693 |
| H9 |
1.0971 |
6.7774 |
2.8214 |
4.1860 |
2.1832 |
5.3494 |
1.7702 |
7.1110 |
| 1.7702 |
3.0870 |
2.5339 |
3.1333 |
2.5907 |
7.2002 |
7.4146 |
| H10 |
1.0971 |
6.7774 |
2.8214 |
4.1860 |
2.1832 |
5.3494 |
1.7702 |
7.1110 |
1.7702 |
| 2.5339 |
3.0870 |
2.5907 |
3.1333 |
7.4146 |
7.2002 |
| H11 |
2.1681 |
4.8608 |
2.1632 |
2.7452 |
1.0970 |
3.6115 |
2.5122 |
4.9258 |
3.0870 |
2.5339 |
| 1.7564 |
2.5163 |
3.0682 |
5.6472 |
5.3649 |
| H12 |
2.1681 |
4.8608 |
2.1632 |
2.7452 |
1.0970 |
3.6115 |
2.5122 |
4.9258 |
2.5339 |
3.0870 |
1.7564 |
| 3.0682 |
2.5163 |
5.3649 |
5.6472 |
| H13 |
2.7733 |
4.6277 |
1.1000 |
2.1064 |
2.1688 |
3.2190 |
3.7815 |
5.2261 |
3.1333 |
2.5907 |
2.5163 |
3.0682 |
| 1.7546 |
5.2195 |
4.9130 |
| H14 |
2.7733 |
4.6277 |
1.1000 |
2.1064 |
2.1688 |
3.2190 |
3.7815 |
5.2261 |
2.5907 |
3.1333 |
3.0682 |
2.5163 |
1.7546 |
| 4.9130 |
5.2195 |
| H15 |
6.9937 |
1.0971 |
4.6513 |
3.2361 |
5.5573 |
2.1236 |
7.7064 |
1.7693 |
7.2002 |
7.4146 |
5.6472 |
5.3649 |
5.2195 |
4.9130 |
| 1.7696 |
| H16 |
6.9937 |
1.0971 |
4.6513 |
3.2361 |
5.5573 |
2.1236 |
7.7064 |
1.7693 |
7.4146 |
7.2002 |
5.3649 |
5.6472 |
4.9130 |
5.2195 |
1.7696 |
|
Maximum atom distance is 7.7064Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.415 |
|
C2 |
C6 |
C4 |
179.721 |
|
C3 |
C4 |
C6 |
178.938 |
|
C4 |
C3 |
C5 |
113.332 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.103 |
|
C1 |
C5 |
H12 |
110.103 |
|
C3 |
C5 |
H11 |
108.832 |
|
C3 |
C5 |
H12 |
108.832 |
|
C4 |
C3 |
H13 |
109.618 |
|
C4 |
C3 |
H14 |
109.618 |
|
C5 |
C1 |
H7 |
111.179 |
|
C5 |
C1 |
H9 |
111.292 |
|
C5 |
C1 |
H10 |
111.292 |
|
C5 |
C3 |
H13 |
109.098 |
|
C5 |
C3 |
H14 |
109.098 |
|
C6 |
C2 |
H8 |
111.353 |
|
C6 |
C2 |
H15 |
111.407 |
|
C6 |
C2 |
H16 |
111.407 |
|
H7 |
C1 |
H9 |
107.666 |
|
H7 |
C1 |
H10 |
107.666 |
|
H8 |
C2 |
H15 |
107.477 |
|
H8 |
C2 |
H16 |
107.477 |
|
H9 |
C1 |
H10 |
107.561 |
|
H11 |
C5 |
H12 |
106.360 |
|
H13 |
C3 |
H14 |
105.798 |
|
H15 |
C2 |
H16 |
107.508 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.