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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1826 |
-2.8395 |
0.0000 |
|
-3.0726 |
-0.1445 |
0.0000 |
| C2 |
-1.6885 |
2.8782 |
0.0000 |
|
3.3238 |
-0.2962 |
0.0000 |
| C3 |
0.9270 |
-0.3109 |
0.0000 |
|
-0.6773 |
0.7051 |
0.0000 |
| C4 |
0.0000 |
0.8315 |
0.0000 |
|
0.7517 |
0.3554 |
0.0000 |
| C5 |
0.2076 |
-1.6654 |
0.0000 |
|
-1.5943 |
-0.5241 |
0.0000 |
| C6 |
-0.7572 |
1.7439 |
0.0000 |
|
1.9003 |
0.0609 |
0.0000 |
| H7 |
0.6535 |
-3.7866 |
0.0000 |
|
-3.7026 |
-1.0277 |
0.0000 |
| H8 |
-2.7153 |
2.5320 |
0.0000 |
|
3.4497 |
-1.3725 |
0.0000 |
| H9 |
1.8239 |
-2.8224 |
0.8764 |
|
-3.3312 |
0.4425 |
0.8764 |
| H10 |
1.8239 |
-2.8224 |
-0.8764 |
|
-3.3312 |
0.4425 |
-0.8764 |
| H11 |
-0.4400 |
-1.7222 |
-0.8694 |
|
-1.3688 |
-1.1339 |
-0.8694 |
| H12 |
-0.4400 |
-1.7222 |
0.8694 |
|
-1.3688 |
-1.1339 |
0.8694 |
| H13 |
1.5735 |
-0.2384 |
-0.8697 |
|
-0.8881 |
1.3207 |
-0.8697 |
| H14 |
1.5735 |
-0.2384 |
0.8697 |
|
-0.8881 |
1.3207 |
0.8697 |
| H15 |
-1.5412 |
3.4968 |
0.8774 |
|
3.8201 |
0.1014 |
0.8774 |
| H16 |
-1.5412 |
3.4968 |
-0.8774 |
|
3.8201 |
0.1014 |
-0.8774 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.3981 |
2.5415 |
3.8568 |
1.5262 |
4.9770 |
1.0849 |
6.6368 |
1.0861 |
1.0861 |
2.1535 |
2.1535 |
2.7704 |
2.7704 |
6.9526 |
6.9526 |
| C2 |
6.3981 |
| 4.1245 |
2.6533 |
4.9234 |
1.4676 |
7.0643 |
1.0836 |
6.7529 |
6.7529 |
4.8454 |
4.8454 |
4.5946 |
4.5946 |
1.0836 |
1.0836 |
| C3 |
2.5415 |
4.1245 |
|
1.4712 |
1.5336 |
2.6569 |
3.4864 |
4.6204 |
2.8071 |
2.8071 |
2.1485 |
2.1485 |
1.0861 |
1.0861 |
4.6218 |
4.6218 |
| C4 |
3.8568 |
2.6533 |
1.4712 |
| 2.5055 |
1.1857 |
4.6641 |
3.2038 |
4.1768 |
4.1768 |
2.7332 |
2.7332 |
2.0921 |
2.0921 |
3.2014 |
3.2014 |
| C5 |
1.5262 |
4.9234 |
1.5336 |
2.5055 |
| 3.5432 |
2.1676 |
5.1148 |
2.1724 |
2.1724 |
1.0856 |
1.0856 |
2.1583 |
2.1583 |
5.5205 |
5.5205 |
| C6 |
4.9770 |
1.4676 |
2.6569 |
1.1857 |
3.5432 |
| 5.7076 |
2.1108 |
5.3180 |
5.3180 |
3.5875 |
3.5875 |
3.1809 |
3.1809 |
2.1112 |
2.1112 |
| H7 |
1.0849 |
7.0643 |
3.4864 |
4.6641 |
2.1676 |
5.7076 |
| 7.1606 |
1.7514 |
1.7514 |
2.4927 |
2.4927 |
3.7673 |
3.7673 |
7.6573 |
7.6573 |
| H8 |
6.6368 |
1.0836 |
4.6204 |
3.2038 |
5.1148 |
2.1108 |
7.1606 |
| 7.0740 |
7.0740 |
4.9021 |
4.9021 |
5.1793 |
5.1793 |
1.7548 |
1.7548 |
| H9 |
1.0861 |
6.7529 |
2.8071 |
4.1768 |
2.1724 |
5.3180 |
1.7514 |
7.0740 |
| 1.7529 |
3.0633 |
2.5171 |
3.1287 |
2.5961 |
7.1593 |
7.3710 |
| H10 |
1.0861 |
6.7529 |
2.8071 |
4.1768 |
2.1724 |
5.3180 |
1.7514 |
7.0740 |
1.7529 |
| 2.5171 |
3.0633 |
2.5961 |
3.1287 |
7.3710 |
7.1593 |
| H11 |
2.1535 |
4.8454 |
2.1485 |
2.7332 |
1.0856 |
3.5875 |
2.4927 |
4.9021 |
3.0633 |
2.5171 |
| 1.7388 |
2.5012 |
3.0464 |
5.6126 |
5.3339 |
| H12 |
2.1535 |
4.8454 |
2.1485 |
2.7332 |
1.0856 |
3.5875 |
2.4927 |
4.9021 |
2.5171 |
3.0633 |
1.7388 |
| 3.0464 |
2.5012 |
5.3339 |
5.6126 |
| H13 |
2.7704 |
4.5946 |
1.0861 |
2.0921 |
2.1583 |
3.1809 |
3.7673 |
5.1793 |
3.1287 |
2.5961 |
2.5012 |
3.0464 |
| 1.7394 |
5.1677 |
4.8634 |
| H14 |
2.7704 |
4.5946 |
1.0861 |
2.0921 |
2.1583 |
3.1809 |
3.7673 |
5.1793 |
2.5961 |
3.1287 |
3.0464 |
2.5012 |
1.7394 |
| 4.8634 |
5.1677 |
| H15 |
6.9526 |
1.0836 |
4.6218 |
3.2014 |
5.5205 |
2.1112 |
7.6573 |
1.7548 |
7.1593 |
7.3710 |
5.6126 |
5.3339 |
5.1677 |
4.8634 |
| 1.7548 |
| H16 |
6.9526 |
1.0836 |
4.6218 |
3.2014 |
5.5205 |
2.1112 |
7.6573 |
1.7548 |
7.3710 |
7.1593 |
5.3339 |
5.6126 |
4.8634 |
5.1677 |
1.7548 |
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Maximum atom distance is 7.6573Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.320 |
|
C2 |
C6 |
C4 |
179.702 |
|
C3 |
C4 |
C6 |
179.370 |
|
C4 |
C3 |
C5 |
112.970 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.931 |
|
C1 |
C5 |
H12 |
109.931 |
|
C3 |
C5 |
H11 |
109.028 |
|
C3 |
C5 |
H12 |
109.028 |
|
C4 |
C3 |
H13 |
108.856 |
|
C4 |
C3 |
H14 |
108.856 |
|
C5 |
C1 |
H7 |
111.102 |
|
C5 |
C1 |
H9 |
111.412 |
|
C5 |
C1 |
H10 |
111.412 |
|
C5 |
C3 |
H13 |
109.769 |
|
C5 |
C3 |
H14 |
109.769 |
|
C6 |
C2 |
H8 |
110.756 |
|
C6 |
C2 |
H15 |
110.790 |
|
C6 |
C2 |
H16 |
110.790 |
|
H7 |
C1 |
H9 |
107.561 |
|
H7 |
C1 |
H10 |
107.561 |
|
H8 |
C2 |
H15 |
108.132 |
|
H8 |
C2 |
H16 |
108.132 |
|
H9 |
C1 |
H10 |
107.597 |
|
H11 |
C5 |
H12 |
106.422 |
|
H13 |
C3 |
H14 |
106.401 |
|
H15 |
C2 |
H16 |
108.135 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.