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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
TPSSh/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2358 |
-2.8195 |
0.0000 |
|
-1.9838 |
2.3540 |
0.0000 |
| C2 |
-1.7514 |
2.8411 |
0.0000 |
|
1.7755 |
-2.8261 |
0.0000 |
| C3 |
0.9372 |
-0.2918 |
0.0000 |
|
0.1521 |
0.9697 |
0.0000 |
| C4 |
0.0000 |
0.8320 |
0.0000 |
|
0.7464 |
-0.3674 |
0.0000 |
| C5 |
0.2372 |
-1.6618 |
0.0000 |
|
-1.3862 |
0.9468 |
0.0000 |
| C6 |
-0.7941 |
1.7389 |
0.0000 |
|
1.2094 |
-1.4805 |
0.0000 |
| H7 |
0.7201 |
-3.7821 |
0.0000 |
|
-3.0752 |
2.3164 |
0.0000 |
| H8 |
-2.7769 |
2.4647 |
0.0000 |
|
0.9848 |
-3.5799 |
0.0000 |
| H9 |
1.8799 |
-2.7856 |
0.8826 |
|
-1.6689 |
2.9169 |
0.8826 |
| H10 |
1.8799 |
-2.7856 |
-0.8826 |
|
-1.6689 |
2.9169 |
-0.8826 |
| H11 |
-0.4125 |
-1.7269 |
-0.8762 |
|
-1.7316 |
0.3926 |
-0.8762 |
| H12 |
-0.4125 |
-1.7269 |
0.8762 |
|
-1.7316 |
0.3926 |
0.8762 |
| H13 |
1.5879 |
-0.2147 |
-0.8772 |
|
0.5087 |
1.5195 |
-0.8772 |
| H14 |
1.5879 |
-0.2147 |
0.8772 |
|
0.5087 |
1.5195 |
0.8772 |
| H15 |
-1.6209 |
3.4694 |
0.8839 |
|
2.3968 |
-2.9866 |
0.8839 |
| H16 |
-1.6209 |
3.4694 |
-0.8839 |
|
2.3968 |
-2.9866 |
-0.8839 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 6.4004 |
2.5452 |
3.8549 |
1.5288 |
4.9899 |
1.0920 |
6.6351 |
1.0931 |
1.0931 |
2.1629 |
2.1629 |
2.7710 |
2.7710 |
6.9637 |
6.9637 |
| C2 |
6.4004 |
| 4.1284 |
2.6654 |
4.9225 |
1.4599 |
7.0693 |
1.0924 |
6.7546 |
6.7546 |
4.8402 |
4.8402 |
4.6107 |
4.6107 |
1.0923 |
1.0923 |
| C3 |
2.5452 |
4.1284 |
|
1.4633 |
1.5384 |
2.6685 |
3.4970 |
4.6252 |
2.8083 |
2.8083 |
2.1561 |
2.1561 |
1.0949 |
1.0949 |
4.6338 |
4.6338 |
| C4 |
3.8549 |
2.6654 |
1.4633 |
| 2.5050 |
1.2054 |
4.6699 |
3.2213 |
4.1713 |
4.1713 |
2.7360 |
2.7360 |
2.0944 |
2.0944 |
3.2195 |
3.2195 |
| C5 |
1.5288 |
4.9225 |
1.5384 |
2.5050 |
| 3.5536 |
2.1746 |
5.1101 |
2.1772 |
2.1772 |
1.0928 |
1.0928 |
2.1651 |
2.1651 |
5.5284 |
5.5284 |
| C6 |
4.9899 |
1.4599 |
2.6685 |
1.2054 |
3.5536 |
| 5.7248 |
2.1115 |
5.3292 |
5.3292 |
3.5951 |
3.5951 |
3.2031 |
3.2031 |
2.1118 |
2.1118 |
| H7 |
1.0920 |
7.0693 |
3.4970 |
4.6699 |
2.1746 |
5.7248 |
| 7.1590 |
1.7655 |
1.7655 |
2.5048 |
2.5048 |
3.7747 |
3.7747 |
7.6711 |
7.6711 |
| H8 |
6.6351 |
1.0924 |
4.6252 |
3.2213 |
5.1101 |
2.1115 |
7.1590 |
| 7.0732 |
7.0732 |
4.8916 |
4.8916 |
5.1962 |
5.1962 |
1.7684 |
1.7684 |
| H9 |
1.0931 |
6.7546 |
2.8083 |
4.1713 |
2.1772 |
5.3292 |
1.7655 |
7.0732 |
| 1.7651 |
3.0772 |
2.5251 |
3.1291 |
2.5874 |
7.1681 |
7.3825 |
| H10 |
1.0931 |
6.7546 |
2.8083 |
4.1713 |
2.1772 |
5.3292 |
1.7655 |
7.0732 |
1.7651 |
| 2.5251 |
3.0772 |
2.5874 |
3.1291 |
7.3825 |
7.1681 |
| H11 |
2.1629 |
4.8402 |
2.1561 |
2.7360 |
1.0928 |
3.5951 |
2.5048 |
4.8916 |
3.0772 |
2.5251 |
| 1.7524 |
2.5077 |
3.0599 |
5.6178 |
5.3350 |
| H12 |
2.1629 |
4.8402 |
2.1561 |
2.7360 |
1.0928 |
3.5951 |
2.5048 |
4.8916 |
2.5251 |
3.0772 |
1.7524 |
| 3.0599 |
2.5077 |
5.3350 |
5.6178 |
| H13 |
2.7710 |
4.6107 |
1.0949 |
2.0944 |
2.1651 |
3.2031 |
3.7747 |
5.1962 |
3.1291 |
2.5874 |
2.5077 |
3.0599 |
| 1.7543 |
5.1933 |
4.8856 |
| H14 |
2.7710 |
4.6107 |
1.0949 |
2.0944 |
2.1651 |
3.2031 |
3.7747 |
5.1962 |
2.5874 |
3.1291 |
3.0599 |
2.5077 |
1.7543 |
| 4.8856 |
5.1933 |
| H15 |
6.9637 |
1.0923 |
4.6338 |
3.2195 |
5.5284 |
2.1118 |
7.6711 |
1.7684 |
7.1681 |
7.3825 |
5.6178 |
5.3350 |
5.1933 |
4.8856 |
| 1.7678 |
| H16 |
6.9637 |
1.0923 |
4.6338 |
3.2195 |
5.5284 |
2.1118 |
7.6711 |
1.7684 |
7.3825 |
7.1681 |
5.3350 |
5.6178 |
4.8856 |
5.1933 |
1.7678 |
|
Maximum atom distance is 7.6711Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C3 |
112.159 |
|
C2 |
C6 |
C4 |
179.768 |
|
C3 |
C4 |
C6 |
178.621 |
|
C4 |
C3 |
C5 |
113.111 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
110.075 |
|
C1 |
C5 |
H12 |
110.075 |
|
C3 |
C5 |
H11 |
108.880 |
|
C3 |
C5 |
H12 |
108.880 |
|
C4 |
C3 |
H13 |
109.061 |
|
C4 |
C3 |
H14 |
109.061 |
|
C5 |
C1 |
H7 |
111.042 |
|
C5 |
C1 |
H9 |
111.185 |
|
C5 |
C1 |
H10 |
111.185 |
|
C5 |
C3 |
H13 |
109.458 |
|
C5 |
C3 |
H14 |
109.458 |
|
C6 |
C2 |
H8 |
110.816 |
|
C6 |
C2 |
H15 |
110.853 |
|
C6 |
C2 |
H16 |
110.853 |
|
H7 |
C1 |
H9 |
107.792 |
|
H7 |
C1 |
H10 |
107.792 |
|
H8 |
C2 |
H15 |
108.082 |
|
H8 |
C2 |
H16 |
108.082 |
|
H9 |
C1 |
H10 |
107.680 |
|
H11 |
C5 |
H12 |
106.606 |
|
H13 |
C3 |
H14 |
106.474 |
|
H15 |
C2 |
H16 |
108.038 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.