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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
MP2/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2572 |
-2.8096 |
0.0000 |
|
-1.9280 |
2.3994 |
0.0000 |
| C2 |
-1.7854 |
2.8369 |
0.0000 |
|
1.7117 |
-2.8819 |
0.0000 |
| C3 |
0.9493 |
-0.2937 |
0.0000 |
|
0.1712 |
0.9788 |
0.0000 |
| C4 |
0.0000 |
0.8248 |
0.0000 |
|
0.7342 |
-0.3759 |
0.0000 |
| C5 |
0.2560 |
-1.6594 |
0.0000 |
|
-1.3604 |
0.9840 |
0.0000 |
| C6 |
-0.8164 |
1.7375 |
0.0000 |
|
1.1746 |
-1.5184 |
0.0000 |
| H7 |
0.7471 |
-3.7732 |
0.0000 |
|
-3.0182 |
2.3844 |
0.0000 |
| H8 |
-2.8052 |
2.4529 |
0.0000 |
|
0.9052 |
-3.6148 |
0.0000 |
| H9 |
1.8974 |
-2.7685 |
0.8831 |
|
-1.5998 |
2.9505 |
0.8831 |
| H10 |
1.8974 |
-2.7685 |
-0.8831 |
|
-1.5998 |
2.9505 |
-0.8831 |
| H11 |
-0.3906 |
-1.7264 |
-0.8777 |
|
-1.7147 |
0.4390 |
-0.8777 |
| H12 |
-0.3906 |
-1.7264 |
0.8777 |
|
-1.7147 |
0.4390 |
0.8777 |
| H13 |
1.5983 |
-0.2176 |
-0.8774 |
|
0.5346 |
1.5219 |
-0.8774 |
| H14 |
1.5983 |
-0.2176 |
0.8774 |
|
0.5346 |
1.5219 |
0.8774 |
| H15 |
-1.6581 |
3.4628 |
0.8830 |
|
2.3268 |
-3.0539 |
0.8830 |
| H16 |
-1.6581 |
3.4628 |
-0.8830 |
|
2.3268 |
-3.0539 |
-0.8830 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.4140 |
2.5347 |
3.8457 |
1.5249 |
4.9976 |
1.0903 |
6.6481 |
1.0915 |
1.0915 |
2.1584 |
2.1584 |
2.7576 |
2.7576 |
6.9729 |
6.9729 |
| C2 |
6.4140 |
| 4.1568 |
2.6900 |
4.9379 |
1.4654 |
7.0786 |
1.0897 |
6.7649 |
6.7649 |
4.8517 |
4.8517 |
4.6421 |
4.6421 |
1.0898 |
1.0898 |
| C3 |
2.5347 |
4.1568 |
|
1.4670 |
1.5316 |
2.6913 |
3.4854 |
4.6519 |
2.7935 |
2.7935 |
2.1490 |
2.1490 |
1.0939 |
1.0939 |
4.6572 |
4.6572 |
| C4 |
3.8457 |
2.6900 |
1.4670 |
| 2.4973 |
1.2245 |
4.6583 |
3.2435 |
4.1584 |
4.1584 |
2.7261 |
2.7261 |
2.1002 |
2.1002 |
3.2385 |
3.2385 |
| C5 |
1.5249 |
4.9379 |
1.5316 |
2.4973 |
| 3.5621 |
2.1701 |
5.1266 |
2.1690 |
2.1690 |
1.0922 |
1.0922 |
2.1564 |
2.1564 |
5.5390 |
5.5390 |
| C6 |
4.9976 |
1.4654 |
2.6913 |
1.2245 |
3.5621 |
| 5.7282 |
2.1136 |
5.3338 |
5.3338 |
3.5987 |
3.5987 |
3.2284 |
3.2284 |
2.1130 |
2.1130 |
| H7 |
1.0903 |
7.0786 |
3.4854 |
4.6583 |
2.1701 |
5.7282 |
| 7.1682 |
1.7642 |
1.7642 |
2.5008 |
2.5008 |
3.7598 |
3.7598 |
7.6762 |
7.6762 |
| H8 |
6.6481 |
1.0897 |
4.6519 |
3.2435 |
5.1266 |
2.1136 |
7.1682 |
| 7.0823 |
7.0823 |
4.9059 |
4.9059 |
5.2242 |
5.2242 |
1.7650 |
1.7650 |
| H9 |
1.0915 |
6.7649 |
2.7935 |
4.1584 |
2.1690 |
5.3338 |
1.7642 |
7.0823 |
| 1.7662 |
3.0694 |
2.5142 |
3.1138 |
2.5684 |
7.1744 |
7.3886 |
| H10 |
1.0915 |
6.7649 |
2.7935 |
4.1584 |
2.1690 |
5.3338 |
1.7642 |
7.0823 |
1.7662 |
| 2.5142 |
3.0694 |
2.5684 |
3.1138 |
7.3886 |
7.1744 |
| H11 |
2.1584 |
4.8517 |
2.1490 |
2.7261 |
1.0922 |
3.5987 |
2.5008 |
4.9059 |
3.0694 |
2.5142 |
| 1.7554 |
2.4964 |
3.0516 |
5.6245 |
5.3418 |
| H12 |
2.1584 |
4.8517 |
2.1490 |
2.7261 |
1.0922 |
3.5987 |
2.5008 |
4.9059 |
2.5142 |
3.0694 |
1.7554 |
| 3.0516 |
2.4964 |
5.3418 |
5.6245 |
| H13 |
2.7576 |
4.6421 |
1.0939 |
2.1002 |
2.1564 |
3.2284 |
3.7598 |
5.2242 |
3.1138 |
2.5684 |
2.4964 |
3.0516 |
| 1.7547 |
5.2200 |
4.9142 |
| H14 |
2.7576 |
4.6421 |
1.0939 |
2.1002 |
2.1564 |
3.2284 |
3.7598 |
5.2242 |
2.5684 |
3.1138 |
3.0516 |
2.4964 |
1.7547 |
| 4.9142 |
5.2200 |
| H15 |
6.9729 |
1.0898 |
4.6572 |
3.2385 |
5.5390 |
2.1130 |
7.6762 |
1.7650 |
7.1744 |
7.3886 |
5.6245 |
5.3418 |
5.2200 |
4.9142 |
| 1.7661 |
| H16 |
6.9729 |
1.0898 |
4.6572 |
3.2385 |
5.5390 |
2.1130 |
7.6762 |
1.7650 |
7.3886 |
7.1744 |
5.3418 |
5.6245 |
4.9142 |
5.2200 |
1.7661 |
|
Maximum atom distance is 7.6762Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.046 |
|
C2 |
C6 |
C4 |
179.581 |
|
C3 |
C4 |
C6 |
178.509 |
|
C4 |
C3 |
C5 |
112.764 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.023 |
|
C1 |
C5 |
H12 |
110.023 |
|
C3 |
C5 |
H11 |
108.826 |
|
C3 |
C5 |
H12 |
108.826 |
|
C4 |
C3 |
H13 |
109.322 |
|
C4 |
C3 |
H14 |
109.322 |
|
C5 |
C1 |
H7 |
111.065 |
|
C5 |
C1 |
H9 |
110.900 |
|
C5 |
C1 |
H10 |
110.900 |
|
C5 |
C3 |
H13 |
109.301 |
|
C5 |
C3 |
H14 |
109.301 |
|
C6 |
C2 |
H8 |
110.764 |
|
C6 |
C2 |
H15 |
110.712 |
|
C6 |
C2 |
H16 |
110.712 |
|
H7 |
C1 |
H9 |
107.916 |
|
H7 |
C1 |
H10 |
107.916 |
|
H8 |
C2 |
H15 |
108.156 |
|
H8 |
C2 |
H16 |
108.156 |
|
H9 |
C1 |
H10 |
108.010 |
|
H11 |
C5 |
H12 |
106.952 |
|
H13 |
C3 |
H14 |
106.645 |
|
H15 |
C2 |
H16 |
108.241 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.