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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
B3LYPultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2220 |
-2.8275 |
0.0000 |
|
-2.0008 |
2.3420 |
0.0000 |
| C2 |
-1.7324 |
2.8527 |
0.0000 |
|
1.7986 |
-2.8114 |
0.0000 |
| C3 |
0.9308 |
-0.2963 |
0.0000 |
|
0.1438 |
0.9662 |
0.0000 |
| C4 |
0.0000 |
0.8325 |
0.0000 |
|
0.7475 |
-0.3665 |
0.0000 |
| C5 |
0.2301 |
-1.6649 |
0.0000 |
|
-1.3936 |
0.9396 |
0.0000 |
| C6 |
-0.7842 |
1.7431 |
0.0000 |
|
1.2198 |
-1.4715 |
0.0000 |
| H7 |
0.7037 |
-3.7869 |
0.0000 |
|
-3.0904 |
2.2990 |
0.0000 |
| H8 |
-2.7600 |
2.4869 |
0.0000 |
|
1.0178 |
-3.5730 |
0.0000 |
| H9 |
1.8659 |
-2.7984 |
0.8809 |
|
-1.6912 |
2.9073 |
0.8809 |
| H10 |
1.8659 |
-2.7984 |
-0.8809 |
|
-1.6912 |
2.9073 |
-0.8809 |
| H11 |
-0.4201 |
-1.7286 |
-0.8741 |
|
-1.7370 |
0.3838 |
-0.8741 |
| H12 |
-0.4201 |
-1.7286 |
0.8741 |
|
-1.7370 |
0.3838 |
0.8741 |
| H13 |
1.5823 |
-0.2219 |
-0.8749 |
|
0.4973 |
1.5184 |
-0.8749 |
| H14 |
1.5823 |
-0.2219 |
0.8749 |
|
0.4973 |
1.5184 |
0.8749 |
| H15 |
-1.5988 |
3.4804 |
0.8818 |
|
2.4210 |
-2.9678 |
0.8818 |
| H16 |
-1.5988 |
3.4804 |
-0.8818 |
|
2.4210 |
-2.9678 |
-0.8818 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.4026 |
2.5480 |
3.8587 |
1.5282 |
4.9915 |
1.0904 |
6.6407 |
1.0915 |
1.0915 |
2.1606 |
2.1606 |
2.7721 |
2.7721 |
6.9659 |
6.9659 |
| C2 |
6.4026 |
| 4.1241 |
2.6612 |
4.9255 |
1.4595 |
7.0724 |
1.0908 |
6.7571 |
6.7571 |
4.8450 |
4.8450 |
4.6049 |
4.6049 |
1.0906 |
1.0906 |
| C3 |
2.5480 |
4.1241 |
|
1.4631 |
1.5376 |
2.6646 |
3.4980 |
4.6225 |
2.8127 |
2.8127 |
2.1542 |
2.1542 |
1.0933 |
1.0933 |
4.6303 |
4.6303 |
| C4 |
3.8587 |
2.6612 |
1.4631 |
| 2.5080 |
1.2017 |
4.6727 |
3.2178 |
4.1763 |
4.1763 |
2.7386 |
2.7386 |
2.0930 |
2.0930 |
3.2163 |
3.2163 |
| C5 |
1.5282 |
4.9255 |
1.5376 |
2.5080 |
| 3.5558 |
2.1742 |
5.1164 |
2.1763 |
2.1763 |
1.0913 |
1.0913 |
2.1624 |
2.1624 |
5.5314 |
5.5314 |
| C6 |
4.9915 |
1.4595 |
2.6646 |
1.2017 |
3.5558 |
| 5.7267 |
2.1111 |
5.3314 |
5.3314 |
3.5986 |
3.5986 |
3.1979 |
3.1979 |
2.1117 |
2.1117 |
| H7 |
1.0904 |
7.0724 |
3.4980 |
4.6727 |
2.1742 |
5.7267 |
| 7.1664 |
1.7618 |
1.7618 |
2.5027 |
2.5027 |
3.7744 |
3.7744 |
7.6741 |
7.6741 |
| H8 |
6.6407 |
1.0908 |
4.6225 |
3.2178 |
5.1164 |
2.1111 |
7.1664 |
| 7.0787 |
7.0787 |
4.8999 |
4.8999 |
5.1921 |
5.1921 |
1.7644 |
1.7644 |
| H9 |
1.0915 |
6.7571 |
2.8127 |
4.1763 |
2.1763 |
5.3314 |
1.7618 |
7.0787 |
| 1.7618 |
3.0741 |
2.5239 |
3.1307 |
2.5921 |
7.1713 |
7.3847 |
| H10 |
1.0915 |
6.7571 |
2.8127 |
4.1763 |
2.1763 |
5.3314 |
1.7618 |
7.0787 |
1.7618 |
| 2.5239 |
3.0741 |
2.5921 |
3.1307 |
7.3847 |
7.1713 |
| H11 |
2.1606 |
4.8450 |
2.1542 |
2.7386 |
1.0913 |
3.5986 |
2.5027 |
4.8999 |
3.0741 |
2.5239 |
| 1.7482 |
2.5059 |
3.0559 |
5.6219 |
5.3407 |
| H12 |
2.1606 |
4.8450 |
2.1542 |
2.7386 |
1.0913 |
3.5986 |
2.5027 |
4.8999 |
2.5239 |
3.0741 |
1.7482 |
| 3.0559 |
2.5059 |
5.3407 |
5.6219 |
| H13 |
2.7721 |
4.6049 |
1.0933 |
2.0930 |
2.1624 |
3.1979 |
3.7744 |
5.1921 |
3.1307 |
2.5921 |
2.5059 |
3.0559 |
| 1.7497 |
5.1877 |
4.8812 |
| H14 |
2.7721 |
4.6049 |
1.0933 |
2.0930 |
2.1624 |
3.1979 |
3.7744 |
5.1921 |
2.5921 |
3.1307 |
3.0559 |
2.5059 |
1.7497 |
| 4.8812 |
5.1877 |
| H15 |
6.9659 |
1.0906 |
4.6303 |
3.2163 |
5.5314 |
2.1117 |
7.6741 |
1.7644 |
7.1713 |
7.3847 |
5.6219 |
5.3407 |
5.1877 |
4.8812 |
| 1.7636 |
| H16 |
6.9659 |
1.0906 |
4.6303 |
3.2163 |
5.5314 |
2.1117 |
7.6741 |
1.7644 |
7.3847 |
7.1713 |
5.3407 |
5.6219 |
4.8812 |
5.1877 |
1.7636 |
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Maximum atom distance is 7.6741Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.419 |
|
C2 |
C6 |
C4 |
179.782 |
|
C3 |
C4 |
C6 |
178.775 |
|
C4 |
C3 |
C5 |
113.379 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.018 |
|
C1 |
C5 |
H12 |
110.018 |
|
C3 |
C5 |
H11 |
108.873 |
|
C3 |
C5 |
H12 |
108.873 |
|
C4 |
C3 |
H13 |
109.065 |
|
C4 |
C3 |
H14 |
109.065 |
|
C5 |
C1 |
H7 |
111.150 |
|
C5 |
C1 |
H9 |
111.259 |
|
C5 |
C1 |
H10 |
111.259 |
|
C5 |
C3 |
H13 |
109.394 |
|
C5 |
C3 |
H14 |
109.394 |
|
C6 |
C2 |
H8 |
110.921 |
|
C6 |
C2 |
H15 |
110.975 |
|
C6 |
C2 |
H16 |
110.975 |
|
H7 |
C1 |
H9 |
107.690 |
|
H7 |
C1 |
H10 |
107.690 |
|
H8 |
C2 |
H15 |
107.963 |
|
H8 |
C2 |
H16 |
107.963 |
|
H9 |
C1 |
H10 |
107.613 |
|
H11 |
C5 |
H12 |
106.451 |
|
H13 |
C3 |
H14 |
106.300 |
|
H15 |
C2 |
H16 |
107.909 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.