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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
QCISD(T)/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.7594 |
-1.0641 |
0.0000 |
|
-1.1597 |
-1.6979 |
0.0000 |
| C2 |
-0.4772 |
-0.6661 |
0.0000 |
|
-0.6915 |
-0.4397 |
0.0000 |
| C3 |
-0.1220 |
0.8103 |
0.0000 |
|
0.8023 |
-0.1666 |
0.0000 |
| C4 |
0.6572 |
-1.6659 |
0.0000 |
|
-1.6270 |
0.7482 |
0.0000 |
| C5 |
0.6572 |
1.2087 |
1.2633 |
|
1.2431 |
0.5894 |
1.2633 |
| C6 |
0.6572 |
1.2087 |
-1.2633 |
|
1.2431 |
0.5894 |
-1.2633 |
| H7 |
-2.0293 |
-2.1158 |
0.0000 |
|
-2.2247 |
-1.9093 |
0.0000 |
| H8 |
-2.5730 |
-0.3448 |
0.0000 |
|
-0.4864 |
-2.5500 |
0.0000 |
| H9 |
-1.0684 |
1.3651 |
0.0000 |
|
1.3040 |
-1.1422 |
0.0000 |
| H10 |
0.2710 |
-2.6882 |
0.0000 |
|
-2.6691 |
0.4191 |
0.0000 |
| H11 |
1.2945 |
-1.5434 |
-0.8824 |
|
-1.4695 |
1.3778 |
-0.8824 |
| H12 |
1.2945 |
-1.5434 |
0.8824 |
|
-1.4695 |
1.3778 |
0.8824 |
| H13 |
0.7944 |
2.2946 |
1.2979 |
|
2.3349 |
0.6664 |
1.2979 |
| H14 |
0.1221 |
0.8995 |
2.1666 |
|
0.9049 |
0.0722 |
2.1666 |
| H15 |
1.6500 |
0.7466 |
1.2776 |
|
0.8366 |
1.6062 |
1.2776 |
| H16 |
0.7944 |
2.2946 |
-1.2979 |
|
2.3349 |
0.6664 |
-1.2979 |
| H17 |
0.1221 |
0.8995 |
-2.1666 |
|
0.9049 |
0.0722 |
-2.1666 |
| H18 |
1.6500 |
0.7466 |
-1.2776 |
|
0.8366 |
1.6062 |
-1.2776 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3425 |
2.4888 |
2.4904 |
3.5498 |
3.5498 |
1.0858 |
1.0859 |
2.5256 |
2.6000 |
3.2148 |
3.2148 |
4.4144 |
3.4770 |
4.0662 |
4.4144 |
3.4770 |
4.0662 |
| C2 |
1.3425 |
|
1.5185 |
1.5121 |
2.5294 |
2.5294 |
2.1238 |
2.1202 |
2.1155 |
2.1561 |
2.1650 |
2.1650 |
3.4738 |
2.7395 |
2.8553 |
3.4738 |
2.7395 |
2.8553 |
| C3 |
2.4888 |
1.5185 |
| 2.5959 |
1.5368 |
1.5368 |
3.4928 |
2.7095 |
1.0971 |
3.5205 |
2.8853 |
2.8853 |
2.1743 |
2.1822 |
2.1854 |
2.1743 |
2.1822 |
2.1854 |
| C4 |
2.4904 |
1.5121 |
2.5959 |
| 3.1399 |
3.1399 |
2.7239 |
3.4899 |
3.4878 |
1.0929 |
1.0954 |
1.0954 |
4.1699 |
3.4003 |
2.9048 |
4.1699 |
3.4003 |
2.9048 |
| C5 |
3.5498 |
2.5294 |
1.5368 |
3.1399 |
| 2.5267 |
4.4571 |
3.8004 |
2.1444 |
4.1147 |
3.5474 |
2.8504 |
1.0951 |
1.0945 |
1.0951 |
2.7853 |
3.4852 |
2.7668 |
| C6 |
3.5498 |
2.5294 |
1.5368 |
3.1399 |
2.5267 |
| 4.4571 |
3.8004 |
2.1444 |
4.1147 |
2.8504 |
3.5474 |
2.7853 |
3.4852 |
2.7668 |
1.0951 |
1.0945 |
1.0951 |
| H7 |
1.0858 |
2.1238 |
3.4928 |
2.7239 |
4.4571 |
4.4571 |
| 1.8526 |
3.6111 |
2.3704 |
3.4863 |
3.4863 |
5.3953 |
4.2913 |
4.8335 |
5.3953 |
4.2913 |
4.8335 |
| H8 |
1.0859 |
2.1202 |
2.7095 |
3.4899 |
3.8004 |
3.8004 |
1.8526 |
| 2.2776 |
3.6851 |
4.1440 |
4.1440 |
4.4710 |
3.6750 |
4.5449 |
4.4710 |
3.6750 |
4.5449 |
| H9 |
2.5256 |
2.1155 |
1.0971 |
3.4878 |
2.1444 |
2.1444 |
3.6111 |
2.2776 |
| 4.2689 |
3.8499 |
3.8499 |
2.4533 |
2.5156 |
3.0667 |
2.4533 |
2.5156 |
3.0667 |
| H10 |
2.6000 |
2.1561 |
3.5205 |
1.0929 |
4.1147 |
4.1147 |
2.3704 |
3.6851 |
4.2689 |
| 1.7711 |
1.7711 |
5.1756 |
4.1938 |
3.9155 |
5.1756 |
4.1938 |
3.9155 |
| H11 |
3.2148 |
2.1650 |
2.8853 |
1.0954 |
3.5474 |
2.8504 |
3.4863 |
4.1440 |
3.8499 |
1.7711 |
| 1.7648 |
4.4423 |
4.0791 |
3.1679 |
3.8926 |
2.9986 |
2.3508 |
| H12 |
3.2148 |
2.1650 |
2.8853 |
1.0954 |
2.8504 |
3.5474 |
3.4863 |
4.1440 |
3.8499 |
1.7711 |
1.7648 |
| 3.8926 |
2.9986 |
2.3508 |
4.4423 |
4.0791 |
3.1679 |
| H13 |
4.4144 |
3.4738 |
2.1743 |
4.1699 |
1.0951 |
2.7853 |
5.3953 |
4.4710 |
2.4533 |
5.1756 |
4.4423 |
3.8926 |
| 1.7756 |
1.7688 |
2.5959 |
3.7949 |
3.1243 |
| H14 |
3.4770 |
2.7395 |
2.1822 |
3.4003 |
1.0945 |
3.4852 |
4.2913 |
3.6750 |
2.5156 |
4.1938 |
4.0791 |
2.9986 |
1.7756 |
| 1.7743 |
3.7949 |
4.3332 |
3.7710 |
| H15 |
4.0662 |
2.8553 |
2.1854 |
2.9048 |
1.0951 |
2.7668 |
4.8335 |
4.5449 |
3.0667 |
3.9155 |
3.1679 |
2.3508 |
1.7688 |
1.7743 |
| 3.1243 |
3.7710 |
2.5551 |
| H16 |
4.4144 |
3.4738 |
2.1743 |
4.1699 |
2.7853 |
1.0951 |
5.3953 |
4.4710 |
2.4533 |
5.1756 |
3.8926 |
4.4423 |
2.5959 |
3.7949 |
3.1243 |
| 1.7756 |
1.7688 |
| H17 |
3.4770 |
2.7395 |
2.1822 |
3.4003 |
3.4852 |
1.0945 |
4.2913 |
3.6750 |
2.5156 |
4.1938 |
2.9986 |
4.0791 |
3.7949 |
4.3332 |
3.7710 |
1.7756 |
| 1.7743 |
| H18 |
4.0662 |
2.8553 |
2.1854 |
2.9048 |
2.7668 |
1.0951 |
4.8335 |
4.5449 |
3.0667 |
3.9155 |
2.3508 |
3.1679 |
3.1243 |
3.7710 |
2.5551 |
1.7688 |
1.7743 |
|
Maximum atom distance is 5.3953Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.773 |
|
C1 |
C2 |
C4 |
121.366 |
|
C2 |
C3 |
C5 |
111.754 |
|
C2 |
C3 |
C6 |
111.754 |
|
C3 |
C2 |
C4 |
117.860 |
|
C5 |
C3 |
C6 |
110.578 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.639 |
|
C2 |
C1 |
H8 |
121.275 |
|
C2 |
C3 |
H9 |
106.852 |
|
C2 |
C4 |
H10 |
110.694 |
|
C2 |
C4 |
H11 |
111.260 |
|
C2 |
C4 |
H12 |
111.260 |
|
C3 |
C5 |
H13 |
110.276 |
|
C3 |
C5 |
H14 |
110.937 |
|
C3 |
C5 |
H15 |
111.158 |
|
C3 |
C6 |
H16 |
110.276 |
|
C3 |
C6 |
H17 |
110.937 |
|
C3 |
C6 |
H18 |
111.158 |
|
C5 |
C3 |
H9 |
107.837 |
|
C6 |
C3 |
H9 |
107.837 |
|
H7 |
C1 |
H8 |
117.086 |
|
H10 |
C4 |
H11 |
108.073 |
|
H10 |
C4 |
H12 |
108.073 |
|
H11 |
C4 |
H12 |
107.331 |
|
H13 |
C5 |
H14 |
108.376 |
|
H13 |
C5 |
H15 |
107.724 |
|
H14 |
C5 |
H15 |
108.260 |
|
H16 |
C6 |
H17 |
108.376 |
|
H16 |
C6 |
H18 |
107.724 |
|
H17 |
C6 |
H18 |
108.260 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.