|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
CID/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5995 |
-0.5670 |
|
-0.5670 |
0.0001 |
0.5995 |
| C2 |
-0.0000 |
-0.5995 |
-0.5670 |
|
-0.5670 |
0.0001 |
-0.5995 |
| C3 |
0.0000 |
2.0667 |
-0.5492 |
|
-0.5492 |
0.0002 |
2.0667 |
| C4 |
-0.0000 |
-2.0667 |
-0.5492 |
|
-0.5492 |
0.0001 |
-2.0667 |
| C5 |
-0.0000 |
2.6374 |
0.8684 |
|
0.8683 |
-0.0002 |
2.6374 |
| C6 |
0.0000 |
-2.6374 |
0.8684 |
|
0.8683 |
-0.0001 |
-2.6374 |
| H7 |
0.8728 |
2.4293 |
-1.0928 |
|
-1.0926 |
0.8730 |
2.4293 |
| H8 |
-0.8727 |
2.4293 |
-1.0929 |
|
-1.0930 |
-0.8724 |
2.4293 |
| H9 |
-0.8728 |
-2.4293 |
-1.0928 |
|
-1.0929 |
-0.8726 |
-2.4293 |
| H10 |
0.8727 |
-2.4293 |
-1.0929 |
|
-1.0927 |
0.8729 |
-2.4293 |
| H11 |
-0.0000 |
3.7258 |
0.8411 |
|
0.8411 |
-0.0002 |
3.7258 |
| H12 |
-0.8803 |
2.3082 |
1.4158 |
|
1.4156 |
-0.8806 |
2.3082 |
| H13 |
0.8802 |
2.3082 |
1.4159 |
|
1.4161 |
0.8799 |
2.3082 |
| H14 |
0.0000 |
-3.7258 |
0.8411 |
|
0.8411 |
-0.0001 |
-3.7258 |
| H15 |
0.8803 |
-2.3082 |
1.4158 |
|
1.4160 |
0.8800 |
-2.3082 |
| H16 |
-0.8802 |
-2.3082 |
1.4159 |
|
1.4157 |
-0.8805 |
-2.3082 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.1991 |
1.4672 |
2.6663 |
2.4926 |
3.5409 |
2.0943 |
2.0943 |
3.1956 |
3.1956 |
3.4288 |
2.7615 |
2.7615 |
4.5488 |
3.6278 |
3.6279 |
| C2 |
1.1991 |
| 2.6663 |
1.4672 |
3.5409 |
2.4926 |
3.1956 |
3.1956 |
2.0943 |
2.0943 |
4.5488 |
3.6278 |
3.6279 |
3.4288 |
2.7615 |
2.7615 |
| C3 |
1.4672 |
2.6663 |
| 4.1334 |
1.5282 |
4.9130 |
1.0902 |
1.0902 |
4.6121 |
4.6121 |
2.1647 |
2.1667 |
2.1667 |
5.9570 |
4.8761 |
4.8761 |
| C4 |
2.6663 |
1.4672 |
4.1334 |
| 4.9130 |
1.5282 |
4.6121 |
4.6121 |
1.0902 |
1.0902 |
5.9570 |
4.8761 |
4.8761 |
2.1647 |
2.1667 |
2.1667 |
| C5 |
2.4926 |
3.5409 |
1.5282 |
4.9130 |
| 5.2748 |
2.1566 |
2.1566 |
5.5026 |
5.5027 |
1.0888 |
1.0876 |
1.0876 |
6.3633 |
5.0531 |
5.0531 |
| C6 |
3.5409 |
2.4926 |
4.9130 |
1.5282 |
5.2748 |
| 5.5026 |
5.5027 |
2.1566 |
2.1566 |
6.3633 |
5.0531 |
5.0531 |
1.0888 |
1.0876 |
1.0876 |
| H7 |
2.0943 |
3.1956 |
1.0902 |
4.6121 |
2.1566 |
5.5026 |
| 1.7455 |
5.1627 |
4.8586 |
2.4865 |
3.0628 |
2.5116 |
6.5105 |
5.3607 |
5.6401 |
| H8 |
2.0943 |
3.1956 |
1.0902 |
4.6121 |
2.1566 |
5.5027 |
1.7455 |
| 4.8586 |
5.1626 |
2.4865 |
2.5116 |
3.0628 |
6.5106 |
5.6401 |
5.3608 |
| H9 |
3.1956 |
2.0943 |
4.6121 |
1.0902 |
5.5026 |
2.1566 |
5.1627 |
4.8586 |
| 1.7455 |
6.5105 |
5.3607 |
5.6401 |
2.4865 |
3.0628 |
2.5116 |
| H10 |
3.1956 |
2.0943 |
4.6121 |
1.0902 |
5.5027 |
2.1566 |
4.8586 |
5.1626 |
1.7455 |
| 6.5106 |
5.6401 |
5.3608 |
2.4865 |
2.5116 |
3.0628 |
| H11 |
3.4288 |
4.5488 |
2.1647 |
5.9570 |
1.0888 |
6.3633 |
2.4865 |
2.4865 |
6.5105 |
6.5106 |
| 1.7649 |
1.7649 |
7.4517 |
6.1249 |
6.1249 |
| H12 |
2.7615 |
3.6278 |
2.1667 |
4.8761 |
1.0876 |
5.0531 |
3.0628 |
2.5116 |
5.3607 |
5.6401 |
1.7649 |
| 1.7605 |
6.1249 |
4.9407 |
4.6164 |
| H13 |
2.7615 |
3.6279 |
2.1667 |
4.8761 |
1.0876 |
5.0531 |
2.5116 |
3.0628 |
5.6401 |
5.3608 |
1.7649 |
1.7605 |
| 6.1249 |
4.6164 |
4.9407 |
| H14 |
4.5488 |
3.4288 |
5.9570 |
2.1647 |
6.3633 |
1.0888 |
6.5105 |
6.5106 |
2.4865 |
2.4865 |
7.4517 |
6.1249 |
6.1249 |
| 1.7649 |
1.7649 |
| H15 |
3.6278 |
2.7615 |
4.8761 |
2.1667 |
5.0531 |
1.0876 |
5.3607 |
5.6401 |
3.0628 |
2.5116 |
6.1249 |
4.9407 |
4.6164 |
1.7649 |
| 1.7605 |
| H16 |
3.6279 |
2.7615 |
4.8761 |
2.1667 |
5.0531 |
1.0876 |
5.6401 |
5.3608 |
2.5116 |
3.0628 |
6.1249 |
4.6164 |
4.9407 |
1.7649 |
1.7605 |
|
Maximum atom distance is 7.4517Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
179.308 |
|
C1 |
C3 |
C5 |
112.621 |
|
C2 |
C1 |
C3 |
179.308 |
|
C2 |
C4 |
C6 |
112.621 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.061 |
|
C1 |
C3 |
H8 |
109.061 |
|
C2 |
C4 |
H9 |
109.061 |
|
C2 |
C4 |
H10 |
109.061 |
|
C3 |
C5 |
H11 |
110.495 |
|
C3 |
C5 |
H12 |
110.728 |
|
C3 |
C5 |
H13 |
110.728 |
|
C4 |
C6 |
H14 |
110.495 |
|
C4 |
C6 |
H15 |
110.728 |
|
C4 |
C6 |
H16 |
110.728 |
|
C5 |
C3 |
H7 |
109.772 |
|
C5 |
C3 |
H8 |
109.772 |
|
C6 |
C4 |
H9 |
109.772 |
|
C6 |
C4 |
H10 |
109.772 |
|
H7 |
C3 |
H8 |
106.355 |
|
H9 |
C4 |
H10 |
106.355 |
|
H11 |
C5 |
H12 |
108.371 |
|
H11 |
C5 |
H13 |
108.371 |
|
H12 |
C5 |
H13 |
108.059 |
|
H14 |
C6 |
H15 |
108.371 |
|
H14 |
C6 |
H16 |
108.371 |
|
H15 |
C6 |
H15 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.