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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H10 (3-Hexyne)
1A1 C2V
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3 INChIKey=DQQNMIPXXNPGCV-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6025 |
-0.5723 |
|
-0.5723 |
-0.0005 |
0.6025 |
| C2 |
-0.0000 |
-0.6025 |
-0.5723 |
|
-0.5723 |
-0.0006 |
-0.6025 |
| C3 |
0.0000 |
2.0621 |
-0.5512 |
|
-0.5512 |
-0.0005 |
2.0621 |
| C4 |
-0.0000 |
-2.0621 |
-0.5512 |
|
-0.5512 |
-0.0005 |
-2.0621 |
| C5 |
-0.0013 |
2.6456 |
0.8736 |
|
0.8736 |
-0.0005 |
2.6456 |
| C6 |
0.0013 |
-2.6456 |
0.8736 |
|
0.8736 |
0.0022 |
-2.6456 |
| H7 |
0.8761 |
2.4362 |
-1.0969 |
|
-1.0978 |
0.8750 |
2.4362 |
| H8 |
-0.8750 |
2.4362 |
-1.0986 |
|
-1.0977 |
-0.8761 |
2.4362 |
| H9 |
-0.8761 |
-2.4362 |
-1.0969 |
|
-1.0961 |
-0.8771 |
-2.4362 |
| H10 |
0.8750 |
-2.4362 |
-1.0986 |
|
-1.0994 |
0.8740 |
-2.4362 |
| H11 |
-0.0013 |
3.7393 |
0.8398 |
|
0.8398 |
-0.0005 |
3.7393 |
| H12 |
-0.8858 |
2.3175 |
1.4265 |
|
1.4274 |
-0.8845 |
2.3175 |
| H13 |
0.8822 |
2.3176 |
1.4282 |
|
1.4273 |
0.8836 |
2.3176 |
| H14 |
0.0013 |
-3.7393 |
0.8398 |
|
0.8398 |
0.0022 |
-3.7393 |
| H15 |
0.8858 |
-2.3175 |
1.4265 |
|
1.4257 |
0.8872 |
-2.3175 |
| H16 |
-0.8822 |
-2.3176 |
1.4282 |
|
1.4290 |
-0.8808 |
-2.3176 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.2049 |
1.4598 |
2.6646 |
2.5030 |
3.5553 |
2.0989 |
2.0989 |
3.2057 |
3.2057 |
3.4400 |
2.7787 |
2.7788 |
4.5656 |
3.6477 |
3.6478 |
| C2 |
1.2049 |
| 2.6646 |
1.4598 |
3.5553 |
2.5030 |
3.2057 |
3.2057 |
2.0989 |
2.0989 |
4.5656 |
3.6477 |
3.6478 |
3.4400 |
2.7787 |
2.7788 |
| C3 |
1.4598 |
2.6646 |
| 4.1242 |
1.5397 |
4.9186 |
1.0979 |
1.0979 |
4.6152 |
4.6152 |
2.1790 |
2.1821 |
2.1821 |
5.9658 |
4.8864 |
4.8865 |
| C4 |
2.6646 |
1.4598 |
4.1242 |
| 4.9186 |
1.5397 |
4.6152 |
4.6152 |
1.0979 |
1.0979 |
5.9658 |
4.8864 |
4.8865 |
2.1790 |
2.1821 |
2.1821 |
| C5 |
2.5030 |
3.5553 |
1.5397 |
4.9186 |
| 5.2911 |
2.1672 |
2.1672 |
5.5202 |
5.5211 |
1.0943 |
1.0935 |
1.0935 |
6.3850 |
5.0719 |
5.0711 |
| C6 |
3.5553 |
2.5030 |
4.9186 |
1.5397 |
5.2911 |
| 5.5202 |
5.5211 |
2.1672 |
2.1672 |
6.3850 |
5.0719 |
5.0711 |
1.0943 |
1.0935 |
1.0935 |
| H7 |
2.0989 |
3.2057 |
1.0979 |
4.6152 |
2.1672 |
5.5202 |
| 1.7511 |
5.1779 |
4.8725 |
2.4938 |
3.0800 |
2.5279 |
6.5310 |
5.3820 |
5.6627 |
| H8 |
2.0989 |
3.2057 |
1.0979 |
4.6152 |
2.1672 |
5.5211 |
1.7511 |
| 4.8725 |
5.1772 |
2.4938 |
2.5279 |
3.0800 |
6.5317 |
5.6634 |
5.3836 |
| H9 |
3.2057 |
2.0989 |
4.6152 |
1.0979 |
5.5202 |
2.1672 |
5.1779 |
4.8725 |
| 1.7511 |
6.5310 |
5.3820 |
5.6627 |
2.4938 |
3.0800 |
2.5279 |
| H10 |
3.2057 |
2.0989 |
4.6152 |
1.0979 |
5.5211 |
2.1672 |
4.8725 |
5.1772 |
1.7511 |
| 6.5317 |
5.6634 |
5.3836 |
2.4938 |
2.5279 |
3.0800 |
| H11 |
3.4400 |
4.5656 |
2.1790 |
5.9658 |
1.0943 |
6.3850 |
2.4938 |
2.4938 |
6.5310 |
6.5317 |
| 1.7743 |
1.7743 |
7.4786 |
6.1495 |
6.1488 |
| H12 |
2.7787 |
3.6477 |
2.1821 |
4.8864 |
1.0935 |
5.0719 |
3.0800 |
2.5279 |
5.3820 |
5.6634 |
1.7743 |
| 1.7680 |
6.1495 |
4.9620 |
4.6351 |
| H13 |
2.7788 |
3.6478 |
2.1821 |
4.8865 |
1.0935 |
5.0711 |
2.5279 |
3.0800 |
5.6627 |
5.3836 |
1.7743 |
1.7680 |
| 6.1488 |
4.6351 |
4.9596 |
| H14 |
4.5656 |
3.4400 |
5.9658 |
2.1790 |
6.3850 |
1.0943 |
6.5310 |
6.5317 |
2.4938 |
2.4938 |
7.4786 |
6.1495 |
6.1488 |
| 1.7743 |
1.7743 |
| H15 |
3.6477 |
2.7787 |
4.8864 |
2.1821 |
5.0719 |
1.0935 |
5.3820 |
5.6634 |
3.0800 |
2.5279 |
6.1495 |
4.9620 |
4.6351 |
1.7743 |
| 1.7680 |
| H16 |
3.6478 |
2.7788 |
4.8865 |
2.1821 |
5.0711 |
1.0935 |
5.6627 |
5.3836 |
2.5279 |
3.0800 |
6.1488 |
4.6351 |
4.9596 |
1.7743 |
1.7680 |
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Maximum atom distance is 7.4786Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
179.174 |
|
C1 |
C3 |
C5 |
113.095 |
|
C2 |
C1 |
C3 |
179.174 |
|
C2 |
C4 |
C6 |
113.095 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.486 |
|
C1 |
C3 |
H8 |
109.485 |
|
C2 |
C4 |
H9 |
109.486 |
|
C2 |
C4 |
H10 |
109.485 |
|
C3 |
C5 |
H11 |
110.498 |
|
C3 |
C5 |
H12 |
110.788 |
|
C3 |
C5 |
H13 |
110.789 |
|
C4 |
C6 |
H14 |
110.498 |
|
C4 |
C6 |
H15 |
110.788 |
|
C4 |
C6 |
H16 |
110.789 |
|
C5 |
C3 |
H7 |
109.364 |
|
C5 |
C3 |
H8 |
109.363 |
|
C6 |
C4 |
H9 |
109.364 |
|
C6 |
C4 |
H10 |
109.363 |
|
H7 |
C3 |
H8 |
105.787 |
|
H9 |
C4 |
H10 |
105.787 |
|
H11 |
C5 |
H12 |
108.391 |
|
H11 |
C5 |
H13 |
108.391 |
|
H12 |
C5 |
H13 |
107.889 |
|
H14 |
C6 |
H15 |
108.391 |
|
H14 |
C6 |
H16 |
108.391 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.