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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 C6H12 (2,3-dimethylbut-1-ene)
1A' C2
1910171554
InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3 INChIKey=OWWIWYDDISJUMY-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 |
-0.9507 |
-1.8141 |
0.0000 |
|
-1.8662 |
-0.8437 |
0.0000 |
| C2 |
-0.0633 |
-0.8185 |
0.0000 |
|
-0.8208 |
-0.0156 |
0.0000 |
| C3 |
-0.5191 |
0.6291 |
0.0000 |
|
0.5979 |
-0.5547 |
0.0000 |
| C4 |
1.4172 |
-1.0980 |
0.0000 |
|
-1.0138 |
1.4786 |
0.0000 |
| C5 |
-0.0633 |
1.3779 |
1.2630 |
|
1.3719 |
-0.1432 |
1.2630 |
| C6 |
-0.0633 |
1.3779 |
-1.2630 |
|
1.3719 |
-0.1432 |
-1.2630 |
| H7 |
-0.6407 |
-2.8536 |
0.0000 |
|
-2.8860 |
-0.4739 |
0.0000 |
| H8 |
-2.0184 |
-1.6221 |
0.0000 |
|
-1.7366 |
-1.9208 |
0.0000 |
| H9 |
-1.6138 |
0.6137 |
0.0000 |
|
0.5189 |
-1.6467 |
0.0000 |
| H10 |
1.6083 |
-2.1717 |
0.0000 |
|
-2.0746 |
1.7318 |
0.0000 |
| H11 |
1.9063 |
-0.6664 |
-0.8785 |
|
-0.5545 |
1.9418 |
-0.8785 |
| H12 |
1.9063 |
-0.6664 |
0.8785 |
|
-0.5545 |
1.9418 |
0.8785 |
| H13 |
-0.4778 |
2.3891 |
1.2735 |
|
2.3573 |
-0.6157 |
1.2735 |
| H14 |
-0.3944 |
0.8635 |
2.1676 |
|
0.8391 |
-0.4439 |
2.1676 |
| H15 |
1.0253 |
1.4680 |
1.3015 |
|
1.5250 |
0.9383 |
1.3015 |
| H16 |
-0.4778 |
2.3891 |
-1.2735 |
|
2.3573 |
-0.6157 |
-1.2735 |
| H17 |
-0.3944 |
0.8635 |
-2.1676 |
|
0.8391 |
-0.4439 |
-2.1676 |
| H18 |
1.0253 |
1.4680 |
-1.3015 |
|
1.5250 |
0.9383 |
-1.3015 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3336 |
2.4810 |
2.4738 |
3.5455 |
3.5455 |
1.0848 |
1.0848 |
2.5167 |
2.5839 |
3.2018 |
3.2018 |
4.4173 |
3.4896 |
4.0460 |
4.4173 |
3.4896 |
4.0460 |
| C2 |
1.3336 |
|
1.5177 |
1.5067 |
2.5336 |
2.5336 |
2.1154 |
2.1138 |
2.1108 |
2.1507 |
2.1620 |
2.1620 |
3.4760 |
2.7636 |
2.8473 |
3.4760 |
2.7636 |
2.8473 |
| C3 |
2.4810 |
1.5177 |
| 2.5947 |
1.5374 |
1.5374 |
3.4848 |
2.7048 |
1.0948 |
3.5171 |
2.8866 |
2.8866 |
2.1728 |
2.1838 |
2.1869 |
2.1728 |
2.1838 |
2.1869 |
| C4 |
2.4738 |
1.5067 |
2.5947 |
| 3.1491 |
3.1491 |
2.7050 |
3.4754 |
3.4810 |
1.0905 |
1.0942 |
1.0942 |
4.1681 |
3.4392 |
2.9038 |
4.1681 |
3.4392 |
2.9038 |
| C5 |
3.5455 |
2.5336 |
1.5374 |
3.1491 |
| 2.5259 |
4.4535 |
3.7970 |
2.1408 |
4.1217 |
3.5559 |
2.8646 |
1.0930 |
1.0921 |
1.0930 |
2.7619 |
3.4847 |
2.7874 |
| C6 |
3.5455 |
2.5336 |
1.5374 |
3.1491 |
2.5259 |
| 4.4535 |
3.7970 |
2.1408 |
4.1217 |
2.8646 |
3.5559 |
2.7619 |
3.4847 |
2.7874 |
1.0930 |
1.0921 |
1.0930 |
| H7 |
1.0848 |
2.1154 |
3.4848 |
2.7050 |
4.4535 |
4.4535 |
| 1.8479 |
3.6012 |
2.3502 |
3.4703 |
3.4703 |
5.3976 |
4.3100 |
4.8110 |
5.3976 |
4.3100 |
4.8110 |
| H8 |
1.0848 |
2.1138 |
2.7048 |
3.4754 |
3.7970 |
3.7970 |
1.8479 |
| 2.2721 |
3.6682 |
4.1338 |
4.1338 |
4.4817 |
3.6762 |
4.5284 |
4.4817 |
3.6762 |
4.5284 |
| H9 |
2.5167 |
2.1108 |
1.0948 |
3.4810 |
2.1408 |
2.1408 |
3.6012 |
2.2721 |
| 4.2592 |
3.8472 |
3.8472 |
2.4626 |
2.4996 |
3.0641 |
2.4626 |
2.4996 |
3.0641 |
| H10 |
2.5839 |
2.1507 |
3.5171 |
1.0905 |
4.1217 |
4.1217 |
2.3502 |
3.6682 |
4.2592 |
| 1.7682 |
1.7682 |
5.1744 |
4.2334 |
3.9091 |
5.1744 |
4.2334 |
3.9091 |
| H11 |
3.2018 |
2.1620 |
2.8866 |
1.0942 |
3.5559 |
2.8646 |
3.4703 |
4.1338 |
3.8472 |
1.7682 |
| 1.7571 |
4.4329 |
4.1125 |
3.1755 |
3.8956 |
3.0488 |
2.3474 |
| H12 |
3.2018 |
2.1620 |
2.8866 |
1.0942 |
2.8646 |
3.5559 |
3.4703 |
4.1338 |
3.8472 |
1.7682 |
1.7571 |
| 3.8956 |
3.0488 |
2.3474 |
4.4329 |
4.1125 |
3.1755 |
| H13 |
4.4173 |
3.4760 |
2.1728 |
4.1681 |
1.0930 |
2.7619 |
5.3976 |
4.4817 |
2.4626 |
5.1744 |
4.4329 |
3.8956 |
| 1.7703 |
1.7631 |
2.5470 |
3.7651 |
3.1206 |
| H14 |
3.4896 |
2.7636 |
2.1838 |
3.4392 |
1.0921 |
3.4847 |
4.3100 |
3.6762 |
2.4996 |
4.2334 |
4.1125 |
3.0488 |
1.7703 |
| 1.7695 |
3.7651 |
4.3353 |
3.7968 |
| H15 |
4.0460 |
2.8473 |
2.1869 |
2.9038 |
1.0930 |
2.7874 |
4.8110 |
4.5284 |
3.0641 |
3.9091 |
3.1755 |
2.3474 |
1.7631 |
1.7695 |
| 3.1206 |
3.7968 |
2.6030 |
| H16 |
4.4173 |
3.4760 |
2.1728 |
4.1681 |
2.7619 |
1.0930 |
5.3976 |
4.4817 |
2.4626 |
5.1744 |
3.8956 |
4.4329 |
2.5470 |
3.7651 |
3.1206 |
| 1.7703 |
1.7631 |
| H17 |
3.4896 |
2.7636 |
2.1838 |
3.4392 |
3.4847 |
1.0921 |
4.3100 |
3.6762 |
2.4996 |
4.2334 |
3.0488 |
4.1125 |
3.7651 |
4.3353 |
3.7968 |
1.7703 |
| 1.7695 |
| H18 |
4.0460 |
2.8473 |
2.1869 |
2.9038 |
2.7874 |
1.0930 |
4.8110 |
4.5284 |
3.0641 |
3.9091 |
2.3474 |
3.1755 |
3.1206 |
3.7968 |
2.6030 |
1.7631 |
1.7695 |
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Maximum atom distance is 5.3976Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.809 |
|
C1 |
C2 |
C4 |
121.023 |
|
C2 |
C3 |
C5 |
112.057 |
|
C2 |
C3 |
C6 |
112.057 |
|
C3 |
C2 |
C4 |
118.168 |
|
C5 |
C3 |
C6 |
110.474 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.682 |
|
C2 |
C1 |
H8 |
121.522 |
|
C2 |
C3 |
H9 |
106.672 |
|
C2 |
C4 |
H10 |
110.784 |
|
C2 |
C4 |
H11 |
111.469 |
|
C2 |
C4 |
H12 |
111.469 |
|
C3 |
C5 |
H13 |
110.249 |
|
C3 |
C5 |
H14 |
111.178 |
|
C3 |
C5 |
H15 |
111.370 |
|
C3 |
C6 |
H16 |
110.249 |
|
C3 |
C6 |
H17 |
111.178 |
|
C3 |
C6 |
H18 |
111.370 |
|
C5 |
C3 |
H9 |
107.656 |
|
C6 |
C3 |
H9 |
107.656 |
|
H7 |
C1 |
H8 |
116.796 |
|
H10 |
C4 |
H11 |
108.062 |
|
H10 |
C4 |
H12 |
108.062 |
|
H11 |
C4 |
H12 |
106.817 |
|
H13 |
C5 |
H14 |
108.230 |
|
H13 |
C5 |
H15 |
107.522 |
|
H14 |
C5 |
H15 |
108.156 |
|
H16 |
C6 |
H17 |
108.230 |
|
H16 |
C6 |
H18 |
107.522 |
|
H17 |
C6 |
H18 |
108.156 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.