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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
B97D3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2596 |
-2.8250 |
0.0000 |
|
-1.9084 |
2.4342 |
0.0000 |
| C2 |
-1.7788 |
2.8441 |
0.0000 |
|
1.6827 |
-2.9020 |
0.0000 |
| C3 |
0.9435 |
-0.2867 |
0.0000 |
|
0.1876 |
0.9681 |
0.0000 |
| C4 |
0.0000 |
0.8344 |
0.0000 |
|
0.7376 |
-0.3901 |
0.0000 |
| C5 |
0.2503 |
-1.6700 |
0.0000 |
|
-1.3593 |
1.0019 |
0.0000 |
| C6 |
-0.8144 |
1.7435 |
0.0000 |
|
1.1605 |
-1.5350 |
0.0000 |
| H7 |
0.7496 |
-3.7981 |
0.0000 |
|
-3.0071 |
2.4382 |
0.0000 |
| H8 |
-2.8123 |
2.4672 |
0.0000 |
|
0.8663 |
-3.6395 |
0.0000 |
| H9 |
1.9082 |
-2.7862 |
0.8880 |
|
-1.5710 |
2.9893 |
0.8880 |
| H10 |
1.9082 |
-2.7862 |
-0.8880 |
|
-1.5710 |
2.9893 |
-0.8880 |
| H11 |
-0.4045 |
-1.7369 |
-0.8816 |
|
-1.7245 |
0.4544 |
-0.8816 |
| H12 |
-0.4045 |
-1.7369 |
0.8816 |
|
-1.7245 |
0.4544 |
0.8816 |
| H13 |
1.6036 |
-0.2139 |
-0.8808 |
|
0.5606 |
1.5176 |
-0.8808 |
| H14 |
1.6036 |
-0.2139 |
0.8808 |
|
0.5606 |
1.5176 |
0.8808 |
| H15 |
-1.6566 |
3.4816 |
0.8882 |
|
2.3033 |
-3.0920 |
0.8882 |
| H16 |
-1.6566 |
3.4816 |
-0.8882 |
|
2.3033 |
-3.0920 |
-0.8882 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.4320 |
2.5579 |
3.8701 |
1.5339 |
5.0172 |
1.0987 |
6.6775 |
1.1003 |
1.1003 |
2.1750 |
2.1750 |
2.7771 |
2.7771 |
7.0047 |
7.0047 |
| C2 |
6.4320 |
| 4.1488 |
2.6838 |
4.9491 |
1.4633 |
7.1072 |
1.1002 |
6.7884 |
6.7884 |
4.8633 |
4.8633 |
4.6441 |
4.6441 |
1.1001 |
1.1001 |
| C3 |
2.5579 |
4.1488 |
|
1.4653 |
1.5472 |
2.6855 |
3.5167 |
4.6573 |
2.8225 |
2.8225 |
2.1673 |
2.1673 |
1.1032 |
1.1032 |
4.6636 |
4.6636 |
| C4 |
3.8701 |
2.6838 |
1.4653 |
| 2.5168 |
1.2205 |
4.6928 |
3.2520 |
4.1879 |
4.1879 |
2.7481 |
2.7481 |
2.1086 |
2.1086 |
3.2467 |
3.2467 |
| C5 |
1.5339 |
4.9491 |
1.5472 |
2.5168 |
| 3.5756 |
2.1860 |
5.1474 |
2.1871 |
2.1871 |
1.1002 |
1.1002 |
2.1743 |
2.1743 |
5.5645 |
5.5645 |
| C6 |
5.0172 |
1.4633 |
2.6855 |
1.2205 |
3.5756 |
| 5.7581 |
2.1250 |
5.3590 |
5.3590 |
3.6136 |
3.6136 |
3.2332 |
3.2332 |
2.1258 |
2.1258 |
| H7 |
1.0987 |
7.1072 |
3.5167 |
4.6928 |
2.1860 |
5.7581 |
| 7.2071 |
1.7762 |
1.7762 |
2.5215 |
2.5215 |
3.7884 |
3.7884 |
7.7183 |
7.7183 |
| H8 |
6.6775 |
1.1002 |
4.6573 |
3.2520 |
5.1474 |
2.1250 |
7.2071 |
| 7.1183 |
7.1183 |
4.9244 |
4.9244 |
5.2407 |
5.2407 |
1.7759 |
1.7759 |
| H9 |
1.1003 |
6.7884 |
2.8225 |
4.1879 |
2.1871 |
5.3590 |
1.7762 |
7.1183 |
| 1.7761 |
3.0954 |
2.5396 |
3.1367 |
2.5904 |
7.2106 |
7.4261 |
| H10 |
1.1003 |
6.7884 |
2.8225 |
4.1879 |
2.1871 |
5.3590 |
1.7762 |
7.1183 |
1.7761 |
| 2.5396 |
3.0954 |
2.5904 |
3.1367 |
7.4261 |
7.2106 |
| H11 |
2.1750 |
4.8633 |
2.1673 |
2.7481 |
1.1002 |
3.6136 |
2.5215 |
4.9244 |
3.0954 |
2.5396 |
| 1.7632 |
2.5204 |
3.0755 |
5.6509 |
5.3665 |
| H12 |
2.1750 |
4.8633 |
2.1673 |
2.7481 |
1.1002 |
3.6136 |
2.5215 |
4.9244 |
2.5396 |
3.0954 |
1.7632 |
| 3.0755 |
2.5204 |
5.3665 |
5.6509 |
| H13 |
2.7771 |
4.6441 |
1.1032 |
2.1086 |
2.1743 |
3.2332 |
3.7884 |
5.2407 |
3.1367 |
2.5904 |
2.5204 |
3.0755 |
| 1.7616 |
5.2359 |
4.9280 |
| H14 |
2.7771 |
4.6441 |
1.1032 |
2.1086 |
2.1743 |
3.2332 |
3.7884 |
5.2407 |
2.5904 |
3.1367 |
3.0755 |
2.5204 |
1.7616 |
| 4.9280 |
5.2359 |
| H15 |
7.0047 |
1.1001 |
4.6636 |
3.2467 |
5.5645 |
2.1258 |
7.7183 |
1.7759 |
7.2106 |
7.4261 |
5.6509 |
5.3665 |
5.2359 |
4.9280 |
| 1.7765 |
| H16 |
7.0047 |
1.1001 |
4.6636 |
3.2467 |
5.5645 |
2.1258 |
7.7183 |
1.7759 |
7.4261 |
7.2106 |
5.3665 |
5.6509 |
4.9280 |
5.2359 |
1.7765 |
|
Maximum atom distance is 7.7183Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.417 |
|
C2 |
C6 |
C4 |
179.899 |
|
C3 |
C4 |
C6 |
177.647 |
|
C4 |
C3 |
C5 |
113.403 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.283 |
|
C1 |
C5 |
H12 |
110.283 |
|
C3 |
C5 |
H11 |
108.756 |
|
C3 |
C5 |
H12 |
108.756 |
|
C4 |
C3 |
H13 |
109.364 |
|
C4 |
C3 |
H14 |
109.364 |
|
C5 |
C1 |
H7 |
111.329 |
|
C5 |
C1 |
H9 |
111.304 |
|
C5 |
C1 |
H10 |
111.304 |
|
C5 |
C3 |
H13 |
109.243 |
|
C5 |
C3 |
H14 |
109.243 |
|
C6 |
C2 |
H8 |
111.197 |
|
C6 |
C2 |
H15 |
111.362 |
|
C6 |
C2 |
H16 |
111.362 |
|
H7 |
C1 |
H9 |
107.690 |
|
H7 |
C1 |
H10 |
107.690 |
|
H8 |
C2 |
H15 |
107.665 |
|
H8 |
C2 |
H16 |
107.665 |
|
H9 |
C1 |
H10 |
107.327 |
|
H11 |
C5 |
H12 |
106.131 |
|
H13 |
C3 |
H14 |
105.954 |
|
H15 |
C2 |
H16 |
107.395 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.