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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(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2327 |
-2.8240 |
0.0000 |
|
-1.9936 |
2.3495 |
0.0000 |
| C2 |
-1.7449 |
2.8417 |
0.0000 |
|
1.7841 |
-2.8173 |
0.0000 |
| C3 |
0.9339 |
-0.2878 |
0.0000 |
|
0.1525 |
0.9653 |
0.0000 |
| C4 |
0.0000 |
0.8332 |
0.0000 |
|
0.7482 |
-0.3666 |
0.0000 |
| C5 |
0.2363 |
-1.6634 |
0.0000 |
|
-1.3897 |
0.9441 |
0.0000 |
| C6 |
-0.7930 |
1.7395 |
0.0000 |
|
1.2132 |
-1.4775 |
0.0000 |
| H7 |
0.7169 |
-3.7890 |
0.0000 |
|
-3.0871 |
2.3109 |
0.0000 |
| H8 |
-2.7782 |
2.4765 |
0.0000 |
|
1.0016 |
-3.5845 |
0.0000 |
| H9 |
1.8799 |
-2.7927 |
0.8839 |
|
-1.6808 |
2.9169 |
0.8839 |
| H10 |
1.8799 |
-2.7927 |
-0.8839 |
|
-1.6808 |
2.9169 |
-0.8839 |
| H11 |
-0.4180 |
-1.7273 |
-0.8768 |
|
-1.7351 |
0.3847 |
-0.8768 |
| H12 |
-0.4180 |
-1.7273 |
0.8768 |
|
-1.7351 |
0.3847 |
0.8768 |
| H13 |
1.5943 |
-0.2188 |
-0.8756 |
|
0.5050 |
1.5280 |
-0.8756 |
| H14 |
1.5943 |
-0.2188 |
0.8756 |
|
0.5050 |
1.5280 |
0.8756 |
| H15 |
-1.6205 |
3.4776 |
0.8838 |
|
2.4099 |
-2.9853 |
0.8838 |
| H16 |
-1.6205 |
3.4776 |
-0.8838 |
|
2.4099 |
-2.9853 |
-0.8838 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.4005 |
2.5538 |
3.8593 |
1.5297 |
4.9929 |
1.0942 |
6.6470 |
1.0960 |
1.0960 |
2.1671 |
2.1671 |
2.7721 |
2.7721 |
6.9737 |
6.9737 |
| C2 |
6.4005 |
| 4.1194 |
2.6606 |
4.9215 |
1.4564 |
7.0729 |
1.0959 |
6.7577 |
6.7577 |
4.8379 |
4.8379 |
4.6134 |
4.6134 |
1.0959 |
1.0959 |
| C3 |
2.5538 |
4.1194 |
|
1.4590 |
1.5424 |
2.6631 |
3.5080 |
4.6283 |
2.8198 |
2.8198 |
2.1607 |
2.1607 |
1.0989 |
1.0989 |
4.6351 |
4.6351 |
| C4 |
3.8593 |
2.6606 |
1.4590 |
| 2.5077 |
1.2043 |
4.6774 |
3.2278 |
4.1788 |
4.1788 |
2.7385 |
2.7385 |
2.1012 |
2.1012 |
3.2249 |
3.2249 |
| C5 |
1.5297 |
4.9215 |
1.5424 |
2.5077 |
| 3.5551 |
2.1793 |
5.1211 |
2.1813 |
2.1813 |
1.0958 |
1.0958 |
2.1674 |
2.1674 |
5.5370 |
5.5370 |
| C6 |
4.9929 |
1.4564 |
2.6631 |
1.2043 |
3.5551 |
| 5.7310 |
2.1176 |
5.3354 |
5.3354 |
3.5956 |
3.5956 |
3.2095 |
3.2095 |
2.1182 |
2.1182 |
| H7 |
1.0942 |
7.0729 |
3.5080 |
4.6774 |
2.1793 |
5.7310 |
| 7.1744 |
1.7682 |
1.7682 |
2.5114 |
2.5114 |
3.7792 |
3.7792 |
7.6843 |
7.6843 |
| H8 |
6.6470 |
1.0959 |
4.6283 |
3.2278 |
5.1211 |
2.1176 |
7.1744 |
| 7.0883 |
7.0883 |
4.9002 |
4.9002 |
5.2106 |
5.2106 |
1.7673 |
1.7673 |
| H9 |
1.0960 |
6.7577 |
2.8198 |
4.1788 |
2.1813 |
5.3354 |
1.7682 |
7.0883 |
| 1.7678 |
3.0846 |
2.5328 |
3.1309 |
2.5897 |
7.1812 |
7.3956 |
| H10 |
1.0960 |
6.7577 |
2.8198 |
4.1788 |
2.1813 |
5.3354 |
1.7682 |
7.0883 |
1.7678 |
| 2.5328 |
3.0846 |
2.5897 |
3.1309 |
7.3956 |
7.1812 |
| H11 |
2.1671 |
4.8379 |
2.1607 |
2.7385 |
1.0958 |
3.5956 |
2.5114 |
4.9002 |
3.0846 |
2.5328 |
| 1.7535 |
2.5149 |
3.0652 |
5.6247 |
5.3421 |
| H12 |
2.1671 |
4.8379 |
2.1607 |
2.7385 |
1.0958 |
3.5956 |
2.5114 |
4.9002 |
2.5328 |
3.0846 |
1.7535 |
| 3.0652 |
2.5149 |
5.3421 |
5.6247 |
| H13 |
2.7721 |
4.6134 |
1.0989 |
2.1012 |
2.1674 |
3.2095 |
3.7792 |
5.2106 |
3.1309 |
2.5897 |
2.5149 |
3.0652 |
| 1.7511 |
5.2052 |
4.8988 |
| H14 |
2.7721 |
4.6134 |
1.0989 |
2.1012 |
2.1674 |
3.2095 |
3.7792 |
5.2106 |
2.5897 |
3.1309 |
3.0652 |
2.5149 |
1.7511 |
| 4.8988 |
5.2052 |
| H15 |
6.9737 |
1.0959 |
4.6351 |
3.2249 |
5.5370 |
2.1182 |
7.6843 |
1.7673 |
7.1812 |
7.3956 |
5.6247 |
5.3421 |
5.2052 |
4.8988 |
| 1.7675 |
| H16 |
6.9737 |
1.0959 |
4.6351 |
3.2249 |
5.5370 |
2.1182 |
7.6843 |
1.7673 |
7.3956 |
7.1812 |
5.3421 |
5.6247 |
4.8988 |
5.2052 |
1.7675 |
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Maximum atom distance is 7.6843Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.464 |
|
C2 |
C6 |
C4 |
179.636 |
|
C3 |
C4 |
C6 |
178.618 |
|
C4 |
C3 |
C5 |
113.309 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.157 |
|
C1 |
C5 |
H12 |
110.157 |
|
C3 |
C5 |
H11 |
108.790 |
|
C3 |
C5 |
H12 |
108.790 |
|
C4 |
C3 |
H13 |
109.663 |
|
C4 |
C3 |
H14 |
109.663 |
|
C5 |
C1 |
H7 |
111.227 |
|
C5 |
C1 |
H9 |
111.283 |
|
C5 |
C1 |
H10 |
111.283 |
|
C5 |
C3 |
H13 |
109.134 |
|
C5 |
C3 |
H14 |
109.134 |
|
C6 |
C2 |
H8 |
111.356 |
|
C6 |
C2 |
H15 |
111.404 |
|
C6 |
C2 |
H16 |
111.404 |
|
H7 |
C1 |
H9 |
107.672 |
|
H7 |
C1 |
H10 |
107.672 |
|
H8 |
C2 |
H15 |
107.481 |
|
H8 |
C2 |
H16 |
107.481 |
|
H9 |
C1 |
H10 |
107.517 |
|
H11 |
C5 |
H12 |
106.277 |
|
H13 |
C3 |
H14 |
105.652 |
|
H15 |
C2 |
H16 |
107.502 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.