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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
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2525 |
-2.8065 |
0.0000 |
|
-1.9632 |
2.3645 |
0.0000 |
| C2 |
-1.7719 |
2.8214 |
0.0000 |
|
1.7469 |
-2.8369 |
0.0000 |
| C3 |
0.9485 |
-0.2828 |
0.0000 |
|
0.1659 |
0.9757 |
0.0000 |
| C4 |
0.0000 |
0.8293 |
0.0000 |
|
0.7438 |
-0.3667 |
0.0000 |
| C5 |
0.2378 |
-1.6558 |
0.0000 |
|
-1.3799 |
0.9456 |
0.0000 |
| C6 |
-0.8035 |
1.7302 |
0.0000 |
|
1.1965 |
-1.4858 |
0.0000 |
| H7 |
0.7456 |
-3.7754 |
0.0000 |
|
-3.0564 |
2.3384 |
0.0000 |
| H8 |
-2.7963 |
2.4339 |
0.0000 |
|
0.9464 |
-3.5844 |
0.0000 |
| H9 |
1.8931 |
-2.7556 |
0.8867 |
|
-1.6342 |
2.9165 |
0.8867 |
| H10 |
1.8931 |
-2.7556 |
-0.8867 |
|
-1.6342 |
2.9165 |
-0.8867 |
| H11 |
-0.4064 |
-1.7176 |
-0.8825 |
|
-1.7202 |
0.3951 |
-0.8825 |
| H12 |
-0.4064 |
-1.7176 |
0.8825 |
|
-1.7202 |
0.3951 |
0.8825 |
| H13 |
1.5970 |
-0.2167 |
-0.8834 |
|
0.5119 |
1.5282 |
-0.8834 |
| H14 |
1.5970 |
-0.2167 |
0.8834 |
|
0.5119 |
1.5282 |
0.8834 |
| H15 |
-1.6488 |
3.4531 |
0.8861 |
|
2.3679 |
-3.0060 |
0.8861 |
| H16 |
-1.6488 |
3.4531 |
-0.8861 |
|
2.3679 |
-3.0060 |
-0.8861 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.3890 |
2.5420 |
3.8454 |
1.5342 |
4.9808 |
1.0936 |
6.6223 |
1.0950 |
1.0950 |
2.1717 |
2.1717 |
2.7579 |
2.7579 |
6.9560 |
6.9560 |
| C2 |
6.3890 |
| 4.1275 |
2.6661 |
4.9075 |
1.4589 |
7.0608 |
1.0952 |
6.7320 |
6.7320 |
4.8214 |
4.8214 |
4.6217 |
4.6217 |
1.0951 |
1.0951 |
| C3 |
2.5420 |
4.1275 |
|
1.4616 |
1.5460 |
2.6686 |
3.4986 |
4.6264 |
2.7916 |
2.7916 |
2.1618 |
2.1618 |
1.0979 |
1.0979 |
4.6355 |
4.6355 |
| C4 |
3.8454 |
2.6661 |
1.4616 |
| 2.4964 |
1.2071 |
4.6647 |
3.2240 |
4.1498 |
4.1498 |
2.7259 |
2.7259 |
2.1035 |
2.1035 |
3.2231 |
3.2231 |
| C5 |
1.5342 |
4.9075 |
1.5460 |
2.4964 |
| 3.5425 |
2.1796 |
5.0923 |
2.1762 |
2.1762 |
1.0944 |
1.0944 |
2.1676 |
2.1676 |
5.5177 |
5.5177 |
| C6 |
4.9808 |
1.4589 |
2.6686 |
1.2071 |
3.5425 |
| 5.7194 |
2.1134 |
5.3085 |
5.3085 |
3.5810 |
3.5810 |
3.2145 |
3.2145 |
2.1138 |
2.1138 |
| H7 |
1.0936 |
7.0608 |
3.4986 |
4.6647 |
2.1796 |
5.7194 |
| 7.1485 |
1.7729 |
1.7729 |
2.5180 |
2.5180 |
3.7643 |
3.7643 |
7.6662 |
7.6662 |
| H8 |
6.6223 |
1.0952 |
4.6264 |
3.2240 |
5.0923 |
2.1134 |
7.1485 |
| 7.0503 |
7.0503 |
4.8709 |
4.8709 |
5.2065 |
5.2065 |
1.7721 |
1.7721 |
| H9 |
1.0950 |
6.7320 |
2.7916 |
4.1498 |
2.1762 |
5.3085 |
1.7729 |
7.0503 |
| 1.7733 |
3.0814 |
2.5229 |
3.1091 |
2.5561 |
7.1479 |
7.3645 |
| H10 |
1.0950 |
6.7320 |
2.7916 |
4.1498 |
2.1762 |
5.3085 |
1.7729 |
7.0503 |
1.7733 |
| 2.5229 |
3.0814 |
2.5561 |
3.1091 |
7.3645 |
7.1479 |
| H11 |
2.1717 |
4.8214 |
2.1618 |
2.7259 |
1.0944 |
3.5810 |
2.5180 |
4.8709 |
3.0814 |
2.5229 |
| 1.7650 |
2.5032 |
3.0634 |
5.6043 |
5.3179 |
| H12 |
2.1717 |
4.8214 |
2.1618 |
2.7259 |
1.0944 |
3.5810 |
2.5180 |
4.8709 |
2.5229 |
3.0814 |
1.7650 |
| 3.0634 |
2.5032 |
5.3179 |
5.6043 |
| H13 |
2.7579 |
4.6217 |
1.0979 |
2.1035 |
2.1676 |
3.2145 |
3.7643 |
5.2065 |
3.1091 |
2.5561 |
2.5032 |
3.0634 |
| 1.7668 |
5.2090 |
4.8993 |
| H14 |
2.7579 |
4.6217 |
1.0979 |
2.1035 |
2.1676 |
3.2145 |
3.7643 |
5.2065 |
2.5561 |
3.1091 |
3.0634 |
2.5032 |
1.7668 |
| 4.8993 |
5.2090 |
| H15 |
6.9560 |
1.0951 |
4.6355 |
3.2231 |
5.5177 |
2.1138 |
7.6662 |
1.7721 |
7.1479 |
7.3645 |
5.6043 |
5.3179 |
5.2090 |
4.8993 |
| 1.7721 |
| H16 |
6.9560 |
1.0951 |
4.6355 |
3.2231 |
5.5177 |
2.1138 |
7.6662 |
1.7721 |
7.3645 |
7.1479 |
5.3179 |
5.6043 |
4.8993 |
5.2090 |
1.7721 |
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Maximum atom distance is 7.6662Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
111.227 |
|
C2 |
C6 |
C4 |
179.861 |
|
C3 |
C4 |
C6 |
178.734 |
|
C4 |
C3 |
C5 |
112.172 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.301 |
|
C1 |
C5 |
H12 |
110.301 |
|
C3 |
C5 |
H11 |
108.709 |
|
C3 |
C5 |
H12 |
108.709 |
|
C4 |
C3 |
H13 |
109.729 |
|
C4 |
C3 |
H14 |
109.729 |
|
C5 |
C1 |
H7 |
110.975 |
|
C5 |
C1 |
H9 |
110.612 |
|
C5 |
C1 |
H10 |
110.612 |
|
C5 |
C3 |
H13 |
108.963 |
|
C5 |
C3 |
H14 |
108.963 |
|
C6 |
C2 |
H8 |
110.872 |
|
C6 |
C2 |
H15 |
110.908 |
|
C6 |
C2 |
H16 |
110.908 |
|
H7 |
C1 |
H9 |
108.202 |
|
H7 |
C1 |
H10 |
108.202 |
|
H8 |
C2 |
H15 |
108.007 |
|
H8 |
C2 |
H16 |
108.007 |
|
H9 |
C1 |
H10 |
108.137 |
|
H11 |
C5 |
H12 |
107.495 |
|
H13 |
C3 |
H14 |
107.150 |
|
H15 |
C2 |
H16 |
108.014 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.