|
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 (1-Butyne, 3,3-dimethyl-)
1A1 C3V
1910171554
InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3 INChIKey=PPWNCLVNXGCGAF-UHFFFAOYSA-N
BLYP/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1806 |
|
1.1806 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.2990 |
|
-0.2990 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.4727 |
-0.8139 |
|
-0.8139 |
1.4727 |
-0.0000 |
| C4 |
1.2754 |
-0.7364 |
-0.8139 |
|
-0.8139 |
-0.7364 |
1.2754 |
| C5 |
-1.2754 |
-0.7364 |
-0.8139 |
|
-0.8139 |
-0.7364 |
-1.2754 |
| C6 |
0.0000 |
0.0000 |
2.3997 |
|
2.3997 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
0.0000 |
3.4708 |
|
3.4708 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
1.4883 |
-1.9162 |
|
-1.9162 |
1.4883 |
-0.0000 |
| H9 |
1.2889 |
-0.7441 |
-1.9162 |
|
-1.9162 |
-0.7441 |
1.2889 |
| H10 |
-1.2889 |
-0.7441 |
-1.9162 |
|
-1.9162 |
-0.7441 |
-1.2889 |
| H11 |
-0.8909 |
2.0135 |
-0.4598 |
|
-0.4598 |
2.0135 |
-0.8909 |
| H12 |
0.8909 |
2.0135 |
-0.4598 |
|
-0.4598 |
2.0135 |
0.8909 |
| H13 |
2.1892 |
-0.2353 |
-0.4598 |
|
-0.4598 |
-0.2353 |
2.1892 |
| H14 |
1.2983 |
-1.7783 |
-0.4598 |
|
-0.4598 |
-1.7783 |
1.2983 |
| H15 |
-1.2983 |
-1.7783 |
-0.4598 |
|
-0.4598 |
-1.7783 |
-1.2983 |
| H16 |
-2.1892 |
-0.2353 |
-0.4598 |
|
-0.4598 |
-0.2353 |
-2.1892 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.4797 |
2.4794 |
2.4794 |
2.4794 |
1.2191 |
2.2901 |
3.4359 |
3.4359 |
3.4359 |
2.7458 |
2.7458 |
2.7458 |
2.7458 |
2.7458 |
2.7458 |
| C2 |
1.4797 |
|
1.5602 |
1.5602 |
1.5602 |
2.6987 |
3.7698 |
2.1978 |
2.1978 |
2.1978 |
2.2077 |
2.2077 |
2.2077 |
2.2077 |
2.2077 |
2.2077 |
| C3 |
2.4794 |
1.5602 |
| 2.5509 |
2.5509 |
3.5350 |
4.5308 |
1.1024 |
2.7912 |
2.7912 |
1.1007 |
1.1007 |
2.7992 |
3.5186 |
3.5186 |
2.7992 |
| C4 |
2.4794 |
1.5602 |
2.5509 |
| 2.5509 |
3.5350 |
4.5308 |
2.7912 |
1.1024 |
2.7912 |
3.5186 |
2.7992 |
1.1007 |
1.1007 |
2.7992 |
3.5186 |
| C5 |
2.4794 |
1.5602 |
2.5509 |
2.5509 |
| 3.5350 |
4.5308 |
2.7912 |
2.7912 |
1.1024 |
2.7992 |
3.5186 |
3.5186 |
2.7992 |
1.1007 |
1.1007 |
| C6 |
1.2191 |
2.6987 |
3.5350 |
3.5350 |
3.5350 |
|
1.0711 |
4.5653 |
4.5653 |
4.5653 |
3.6090 |
3.6090 |
3.6090 |
3.6090 |
3.6090 |
3.6090 |
| H7 |
2.2901 |
3.7698 |
4.5308 |
4.5308 |
4.5308 |
1.0711 |
| 5.5888 |
5.5888 |
5.5888 |
4.5053 |
4.5053 |
4.5053 |
4.5053 |
4.5053 |
4.5053 |
| H8 |
3.4359 |
2.1978 |
1.1024 |
2.7912 |
2.7912 |
4.5653 |
5.5888 |
| 2.5778 |
2.5778 |
1.7862 |
1.7862 |
3.1439 |
3.8049 |
3.8049 |
3.1439 |
| H9 |
3.4359 |
2.1978 |
2.7912 |
1.1024 |
2.7912 |
4.5653 |
5.5888 |
2.5778 |
| 2.5778 |
3.8049 |
3.1439 |
1.7862 |
1.7862 |
3.1439 |
3.8049 |
| H10 |
3.4359 |
2.1978 |
2.7912 |
2.7912 |
1.1024 |
4.5653 |
5.5888 |
2.5778 |
2.5778 |
| 3.1439 |
3.8049 |
3.8049 |
3.1439 |
1.7862 |
1.7862 |
| H11 |
2.7458 |
2.2077 |
1.1007 |
3.5186 |
2.7992 |
3.6090 |
4.5053 |
1.7862 |
3.8049 |
3.1439 |
| 1.7817 |
3.8136 |
4.3784 |
3.8137 |
2.5967 |
| H12 |
2.7458 |
2.2077 |
1.1007 |
2.7992 |
3.5186 |
3.6090 |
4.5053 |
1.7862 |
3.1439 |
3.8049 |
1.7817 |
| 2.5967 |
3.8137 |
4.3784 |
3.8136 |
| H13 |
2.7458 |
2.2077 |
2.7992 |
1.1007 |
3.5186 |
3.6090 |
4.5053 |
3.1439 |
1.7862 |
3.8049 |
3.8136 |
2.5967 |
| 1.7817 |
3.8137 |
4.3784 |
| H14 |
2.7458 |
2.2077 |
3.5186 |
1.1007 |
2.7992 |
3.6090 |
4.5053 |
3.8049 |
1.7862 |
3.1439 |
4.3784 |
3.8137 |
1.7817 |
| 2.5967 |
3.8137 |
| H15 |
2.7458 |
2.2077 |
3.5186 |
2.7992 |
1.1007 |
3.6090 |
4.5053 |
3.8049 |
3.1439 |
1.7862 |
3.8137 |
4.3784 |
3.8137 |
2.5967 |
| 1.7817 |
| H16 |
2.7458 |
2.2077 |
2.7992 |
3.5186 |
1.1007 |
3.6090 |
4.5053 |
3.1439 |
3.8049 |
1.7862 |
2.5967 |
3.8136 |
4.3784 |
3.8137 |
1.7817 |
|
Maximum atom distance is 5.5888Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.271 |
|
C1 |
C2 |
C4 |
109.271 |
|
C1 |
C2 |
C5 |
109.271 |
|
C2 |
C1 |
C6 |
180.000 |
|
C3 |
C2 |
C4 |
109.671 |
|
C3 |
C2 |
C5 |
109.671 |
|
C4 |
C2 |
C5 |
109.671 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H7 |
180.000 |
|
C2 |
C3 |
H8 |
110.079 |
|
C2 |
C3 |
H11 |
110.954 |
|
C2 |
C3 |
H12 |
110.954 |
|
C2 |
C4 |
H9 |
110.079 |
|
C2 |
C4 |
H13 |
110.954 |
|
C2 |
C4 |
H14 |
110.954 |
|
C2 |
C5 |
H10 |
110.079 |
|
C2 |
C5 |
H15 |
110.954 |
|
C2 |
C5 |
H16 |
110.954 |
|
H8 |
C3 |
H11 |
108.346 |
|
H8 |
C3 |
H12 |
108.346 |
|
H9 |
C4 |
H13 |
108.346 |
|
H9 |
C4 |
H14 |
108.346 |
|
H10 |
C5 |
H15 |
108.346 |
|
H10 |
C5 |
H16 |
108.346 |
|
H11 |
C3 |
H12 |
108.071 |
|
H13 |
C4 |
H14 |
108.071 |
|
H15 |
C5 |
H16 |
108.071 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.