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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 (1-Hexyne)
1A' CS
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3 INChIKey=CGHIBGNXEGJPQZ-UHFFFAOYSA-N
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2881 |
2.6036 |
0.0000 |
|
1.3222 |
2.5864 |
0.0000 |
| H2 |
2.2794 |
3.0656 |
0.0000 |
|
1.1022 |
3.6577 |
0.0000 |
| H3 |
0.7474 |
2.9508 |
0.8862 |
|
1.9234 |
2.3593 |
0.8862 |
| H4 |
0.7474 |
2.9508 |
-0.8862 |
|
1.9234 |
2.3593 |
-0.8862 |
| C5 |
1.3885 |
1.0713 |
0.0000 |
|
0.0322 |
1.7534 |
0.0000 |
| H6 |
1.9459 |
0.7364 |
0.8833 |
|
-0.5690 |
2.0013 |
0.8833 |
| H7 |
1.9459 |
0.7364 |
-0.8833 |
|
-0.5690 |
2.0013 |
-0.8833 |
| C8 |
0.0000 |
0.4173 |
0.0000 |
|
0.3350 |
0.2488 |
0.0000 |
| H9 |
-0.5612 |
0.7392 |
0.8837 |
|
0.9281 |
-0.0098 |
0.8837 |
| H10 |
-0.5612 |
0.7392 |
-0.8837 |
|
0.9281 |
-0.0098 |
-0.8837 |
| C11 |
0.0961 |
-1.1258 |
0.0000 |
|
-0.9611 |
-0.5941 |
0.0000 |
| H12 |
0.6594 |
-1.4509 |
0.8840 |
|
-1.5580 |
-0.3356 |
0.8840 |
| H13 |
0.6594 |
-1.4509 |
-0.8840 |
|
-1.5580 |
-0.3356 |
-0.8840 |
| C14 |
-2.3162 |
-2.2603 |
0.0000 |
|
-0.4337 |
-3.2071 |
0.0000 |
| H15 |
-3.2810 |
-2.7018 |
0.0000 |
|
-0.2129 |
-4.2449 |
0.0000 |
| C16 |
-1.2201 |
-1.7585 |
0.0000 |
|
-0.6843 |
-2.0279 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
C16 |
| C1 |
|
1.0937 |
1.0947 |
1.0947 |
1.5356 |
2.1678 |
2.1678 |
2.5375 |
2.7707 |
2.7707 |
3.9153 |
4.1971 |
4.1971 |
6.0538 |
7.0017 |
5.0317 |
| H2 |
1.0937 |
| 1.7736 |
1.7736 |
2.1843 |
2.5133 |
2.5133 |
3.4942 |
3.7765 |
3.7765 |
4.7260 |
4.8790 |
4.8790 |
7.0346 |
8.0113 |
5.9597 |
| H3 |
1.0947 |
1.7736 |
| 1.7724 |
2.1746 |
2.5179 |
3.0775 |
2.7862 |
2.5697 |
3.1203 |
4.2224 |
4.4026 |
4.7452 |
6.1096 |
6.9975 |
5.1801 |
| H4 |
1.0947 |
1.7736 |
1.7724 |
| 2.1746 |
3.0775 |
2.5179 |
2.7862 |
3.1203 |
2.5697 |
4.2224 |
4.7452 |
4.4026 |
6.1096 |
6.9975 |
5.1801 |
| C5 |
1.5356 |
2.1843 |
2.1746 |
2.1746 |
|
1.0969 |
1.0969 |
1.5348 |
2.1662 |
2.1662 |
2.5490 |
2.7703 |
2.7703 |
4.9824 |
6.0033 |
3.8486 |
| H6 |
2.1678 |
2.5133 |
2.5179 |
3.0775 |
1.0969 |
| 1.7667 |
2.1607 |
2.5071 |
3.0672 |
2.7695 |
2.5375 |
3.0924 |
5.2845 |
6.3184 |
4.1265 |
| H7 |
2.1678 |
2.5133 |
3.0775 |
2.5179 |
1.0969 |
1.7667 |
| 2.1607 |
3.0672 |
2.5071 |
2.7695 |
3.0924 |
2.5375 |
5.2845 |
6.3184 |
4.1265 |
| C8 |
2.5375 |
3.4942 |
2.7862 |
2.7862 |
1.5348 |
2.1607 |
2.1607 |
|
1.0952 |
1.0952 |
1.5461 |
2.1694 |
2.1694 |
3.5404 |
4.5270 |
2.4945 |
| H9 |
2.7707 |
3.7765 |
2.5697 |
3.1203 |
2.1662 |
2.5071 |
3.0672 |
1.0952 |
| 1.7674 |
2.1660 |
2.5073 |
3.0678 |
3.5858 |
4.4743 |
2.7301 |
| H10 |
2.7707 |
3.7765 |
3.1203 |
2.5697 |
2.1662 |
3.0672 |
2.5071 |
1.0952 |
1.7674 |
| 2.1660 |
3.0678 |
2.5073 |
3.5858 |
4.4743 |
2.7301 |
| C11 |
3.9153 |
4.7260 |
4.2224 |
4.2224 |
2.5490 |
2.7695 |
2.7695 |
1.5461 |
2.1660 |
2.1660 |
|
1.0975 |
1.0975 |
2.6657 |
3.7267 |
1.4603 |
| H12 |
4.1971 |
4.8790 |
4.4026 |
4.7452 |
2.7703 |
2.5375 |
3.0924 |
2.1694 |
2.5073 |
3.0678 |
1.0975 |
| 1.7681 |
3.2079 |
4.2277 |
2.0997 |
| H13 |
4.1971 |
4.8790 |
4.7452 |
4.4026 |
2.7703 |
3.0924 |
2.5375 |
2.1694 |
3.0678 |
2.5073 |
1.0975 |
1.7681 |
| 3.2079 |
4.2277 |
2.0997 |
| C14 |
6.0538 |
7.0346 |
6.1096 |
6.1096 |
4.9824 |
5.2845 |
5.2845 |
3.5404 |
3.5858 |
3.5858 |
2.6657 |
3.2079 |
3.2079 |
|
1.0611 |
1.2055 |
| H15 |
7.0017 |
8.0113 |
6.9975 |
6.9975 |
6.0033 |
6.3184 |
6.3184 |
4.5270 |
4.4743 |
4.4743 |
3.7267 |
4.2277 |
4.2277 |
1.0611 |
| 2.2666 |
| C16 |
5.0317 |
5.9597 |
5.1801 |
5.1801 |
3.8486 |
4.1265 |
4.1265 |
2.4945 |
2.7301 |
2.7301 |
1.4603 |
2.0997 |
2.0997 |
1.2055 |
2.2666 |
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Maximum atom distance is 8.0113Å
between atoms H2 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C8 |
111.474 |
|
C5 |
C8 |
C11 |
111.658 |
|
C8 |
C11 |
C16 |
112.107 |
|
C11 |
C16 |
C14 |
178.931 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
109.747 |
|
C1 |
C5 |
H7 |
109.747 |
|
H2 |
C1 |
H3 |
108.281 |
|
H2 |
C1 |
H4 |
108.281 |
|
H2 |
C1 |
C5 |
111.243 |
|
H3 |
C1 |
H4 |
108.108 |
|
H3 |
C1 |
C5 |
110.415 |
|
H4 |
C1 |
C5 |
110.415 |
|
C5 |
C8 |
H9 |
109.772 |
|
C5 |
C8 |
H10 |
109.772 |
|
H6 |
C5 |
H7 |
107.282 |
|
H6 |
C5 |
C8 |
109.247 |
|
H7 |
C5 |
C8 |
109.247 |
|
C8 |
C11 |
H12 |
109.117 |
|
C8 |
C11 |
H13 |
109.117 |
|
H9 |
C8 |
H10 |
107.583 |
|
H9 |
C8 |
C11 |
108.980 |
|
H10 |
C8 |
C11 |
108.980 |
|
H12 |
C11 |
H13 |
107.315 |
|
H12 |
C11 |
C16 |
109.532 |
|
H13 |
C11 |
C16 |
109.532 |
|
H15 |
C14 |
C16 |
179.982 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.