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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2915 |
-2.7753 |
0.0000 |
|
-1.8395 |
2.4468 |
0.0000 |
| C2 |
-1.8304 |
2.7809 |
0.0000 |
|
1.5904 |
-2.9247 |
0.0000 |
| C3 |
0.9566 |
-0.2731 |
0.0000 |
|
0.2098 |
0.9725 |
0.0000 |
| C4 |
0.0000 |
0.8287 |
0.0000 |
|
0.7309 |
-0.3904 |
0.0000 |
| C5 |
0.2752 |
-1.6431 |
0.0000 |
|
-1.3196 |
1.0169 |
0.0000 |
| C6 |
-0.8325 |
1.7169 |
0.0000 |
|
1.1221 |
-1.5432 |
0.0000 |
| H7 |
0.8006 |
-3.7467 |
0.0000 |
|
-2.9276 |
2.4715 |
0.0000 |
| H8 |
-2.8383 |
2.3690 |
0.0000 |
|
0.7522 |
-3.6197 |
0.0000 |
| H9 |
1.9328 |
-2.7248 |
0.8780 |
|
-1.4928 |
2.9886 |
0.8780 |
| H10 |
1.9328 |
-2.7248 |
-0.8780 |
|
-1.4928 |
2.9886 |
-0.8780 |
| H11 |
-0.3726 |
-1.7135 |
-0.8729 |
|
-1.6869 |
0.4787 |
-0.8729 |
| H12 |
-0.3726 |
-1.7135 |
0.8729 |
|
-1.6869 |
0.4787 |
0.8729 |
| H13 |
1.6042 |
-0.1916 |
-0.8744 |
|
0.5868 |
1.5053 |
-0.8744 |
| H14 |
1.6042 |
-0.1916 |
0.8744 |
|
0.5868 |
1.5053 |
0.8744 |
| H15 |
-1.7266 |
3.4142 |
0.8783 |
|
2.1980 |
-3.1315 |
0.8783 |
| H16 |
-1.7266 |
3.4142 |
-0.8783 |
|
2.1980 |
-3.1315 |
-0.8783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.3732 |
2.5245 |
3.8284 |
1.5215 |
4.9690 |
1.0884 |
6.5969 |
1.0884 |
1.0884 |
2.1584 |
2.1584 |
2.7456 |
2.7456 |
6.9419 |
6.9419 |
| C2 |
6.3732 |
| 4.1345 |
2.6761 |
4.8994 |
1.4587 |
7.0379 |
1.0888 |
6.7264 |
6.7264 |
4.8048 |
4.8048 |
4.6257 |
4.6257 |
1.0878 |
1.0878 |
| C3 |
2.5245 |
4.1345 |
|
1.4591 |
1.5301 |
2.6760 |
3.4771 |
4.6241 |
2.7811 |
2.7811 |
2.1456 |
2.1456 |
1.0911 |
1.0911 |
4.6441 |
4.6441 |
| C4 |
3.8284 |
2.6761 |
1.4591 |
| 2.4870 |
1.2174 |
4.6449 |
3.2293 |
4.1393 |
4.1393 |
2.7136 |
2.7136 |
2.0926 |
2.0926 |
3.2307 |
3.2307 |
| C5 |
1.5215 |
4.8994 |
1.5301 |
2.4870 |
| 3.5378 |
2.1683 |
5.0784 |
2.1653 |
2.1653 |
1.0893 |
1.0893 |
2.1535 |
2.1535 |
5.5094 |
5.5094 |
| C6 |
4.9690 |
1.4587 |
2.6760 |
1.2174 |
3.5378 |
| 5.7025 |
2.1091 |
5.3053 |
5.3053 |
3.5694 |
3.5694 |
3.2163 |
3.2163 |
2.1099 |
2.1099 |
| H7 |
1.0884 |
7.0379 |
3.4771 |
4.6449 |
2.1683 |
5.7025 |
| 7.1164 |
1.7598 |
1.7598 |
2.5045 |
2.5045 |
3.7482 |
3.7482 |
7.6444 |
7.6444 |
| H8 |
6.5969 |
1.0888 |
4.6241 |
3.2293 |
5.0784 |
2.1091 |
7.1164 |
| 7.0343 |
7.0343 |
4.8485 |
4.8485 |
5.2017 |
5.2017 |
1.7607 |
1.7607 |
| H9 |
1.0884 |
6.7264 |
2.7811 |
4.1393 |
2.1653 |
5.3053 |
1.7598 |
7.0343 |
| 1.7559 |
3.0665 |
2.5174 |
3.0977 |
2.5544 |
7.1469 |
7.3595 |
| H10 |
1.0884 |
6.7264 |
2.7811 |
4.1393 |
2.1653 |
5.3053 |
1.7598 |
7.0343 |
1.7559 |
| 2.5174 |
3.0665 |
2.5544 |
3.0977 |
7.3595 |
7.1469 |
| H11 |
2.1584 |
4.8048 |
2.1456 |
2.7136 |
1.0893 |
3.5694 |
2.5045 |
4.8485 |
3.0665 |
2.5174 |
| 1.7459 |
2.4948 |
3.0458 |
5.5851 |
5.3034 |
| H12 |
2.1584 |
4.8048 |
2.1456 |
2.7136 |
1.0893 |
3.5694 |
2.5045 |
4.8485 |
2.5174 |
3.0665 |
1.7459 |
| 3.0458 |
2.4948 |
5.3034 |
5.5851 |
| H13 |
2.7456 |
4.6257 |
1.0911 |
2.0926 |
2.1535 |
3.2163 |
3.7482 |
5.2017 |
3.0977 |
2.5544 |
2.4948 |
3.0458 |
| 1.7488 |
5.2122 |
4.9087 |
| H14 |
2.7456 |
4.6257 |
1.0911 |
2.0926 |
2.1535 |
3.2163 |
3.7482 |
5.2017 |
2.5544 |
3.0977 |
3.0458 |
2.4948 |
1.7488 |
| 4.9087 |
5.2122 |
| H15 |
6.9419 |
1.0878 |
4.6441 |
3.2307 |
5.5094 |
2.1099 |
7.6444 |
1.7607 |
7.1469 |
7.3595 |
5.5851 |
5.3034 |
5.2122 |
4.9087 |
| 1.7566 |
| H16 |
6.9419 |
1.0878 |
4.6441 |
3.2307 |
5.5094 |
2.1099 |
7.6444 |
1.7607 |
7.3595 |
7.1469 |
5.3034 |
5.5851 |
4.9087 |
5.2122 |
1.7566 |
|
Maximum atom distance is 7.6444Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
111.642 |
|
C2 |
C6 |
C4 |
179.984 |
|
C3 |
C4 |
C6 |
177.819 |
|
C4 |
C3 |
C5 |
112.586 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.432 |
|
C1 |
C5 |
H12 |
110.432 |
|
C3 |
C5 |
H11 |
108.829 |
|
C3 |
C5 |
H12 |
108.829 |
|
C4 |
C3 |
H13 |
109.432 |
|
C4 |
C3 |
H14 |
109.432 |
|
C5 |
C1 |
H7 |
111.282 |
|
C5 |
C1 |
H9 |
111.039 |
|
C5 |
C1 |
H10 |
111.039 |
|
C5 |
C3 |
H13 |
109.344 |
|
C5 |
C3 |
H14 |
109.344 |
|
C6 |
C2 |
H8 |
110.936 |
|
C6 |
C2 |
H15 |
111.061 |
|
C6 |
C2 |
H16 |
111.061 |
|
H7 |
C1 |
H9 |
107.890 |
|
H7 |
C1 |
H10 |
107.890 |
|
H8 |
C2 |
H15 |
107.975 |
|
H8 |
C2 |
H16 |
107.975 |
|
H9 |
C1 |
H10 |
107.539 |
|
H11 |
C5 |
H12 |
106.523 |
|
H13 |
C3 |
H14 |
106.521 |
|
H15 |
C2 |
H16 |
107.689 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.