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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9624 |
-1.8288 |
0.0000 |
|
-1.8806 |
-0.8567 |
0.0000 |
| C2 |
-0.0632 |
-0.8214 |
0.0000 |
|
-0.8237 |
-0.0163 |
0.0000 |
| C3 |
-0.5214 |
0.6354 |
0.0000 |
|
0.6047 |
-0.5567 |
0.0000 |
| C4 |
1.4287 |
-1.0992 |
0.0000 |
|
-1.0161 |
1.4890 |
0.0000 |
| C5 |
-0.0632 |
1.3833 |
1.2672 |
|
1.3775 |
-0.1418 |
1.2672 |
| C6 |
-0.0632 |
1.3833 |
-1.2672 |
|
1.3775 |
-0.1418 |
-1.2672 |
| H7 |
-0.6472 |
-2.8798 |
0.0000 |
|
-2.9119 |
-0.4823 |
0.0000 |
| H8 |
-2.0415 |
-1.6304 |
0.0000 |
|
-1.7439 |
-1.9454 |
0.0000 |
| H9 |
-1.6289 |
0.6226 |
0.0000 |
|
0.5289 |
-1.6617 |
0.0000 |
| H10 |
1.6264 |
-2.1847 |
0.0000 |
|
-2.0886 |
1.7481 |
0.0000 |
| H11 |
1.9198 |
-0.6623 |
-0.8894 |
|
-0.5519 |
1.9544 |
-0.8894 |
| H12 |
1.9198 |
-0.6623 |
0.8894 |
|
-0.5519 |
1.9544 |
0.8894 |
| H13 |
-0.4927 |
2.4021 |
1.2904 |
|
2.3702 |
-0.6286 |
1.2904 |
| H14 |
-0.3853 |
0.8521 |
2.1814 |
|
0.8288 |
-0.4332 |
2.1814 |
| H15 |
1.0377 |
1.4864 |
1.2986 |
|
1.5431 |
0.9514 |
1.2986 |
| H16 |
-0.4927 |
2.4021 |
-1.2904 |
|
2.3702 |
-0.6286 |
-1.2904 |
| H17 |
-0.3853 |
0.8521 |
-2.1814 |
|
0.8288 |
-0.4332 |
-2.1814 |
| H18 |
1.0377 |
1.4864 |
-1.2986 |
|
1.5431 |
0.9514 |
-1.2986 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3503 |
2.5033 |
2.5000 |
3.5682 |
3.5682 |
1.0972 |
1.0972 |
2.5404 |
2.6132 |
3.2340 |
3.2340 |
4.4482 |
3.5041 |
4.0838 |
4.4482 |
3.5041 |
4.0838 |
| C2 |
1.3503 |
|
1.5272 |
1.5176 |
2.5430 |
2.5430 |
2.1396 |
2.1374 |
2.1300 |
2.1710 |
2.1791 |
2.1791 |
3.4987 |
2.7682 |
2.8678 |
3.4987 |
2.7682 |
2.8678 |
| C3 |
2.5033 |
1.5272 |
| 2.6099 |
1.5412 |
1.5412 |
3.5174 |
2.7284 |
1.1076 |
3.5448 |
2.9042 |
2.9042 |
2.1880 |
2.1964 |
2.2003 |
2.1880 |
2.1964 |
2.2003 |
| C4 |
2.5000 |
1.5176 |
2.6099 |
| 3.1614 |
3.1614 |
2.7350 |
3.5107 |
3.5091 |
1.1034 |
1.1059 |
1.1059 |
4.1972 |
3.4434 |
2.9197 |
4.1972 |
3.4434 |
2.9197 |
| C5 |
3.5682 |
2.5430 |
1.5412 |
3.1614 |
| 2.5345 |
4.4856 |
3.8213 |
2.1531 |
4.1462 |
3.5732 |
2.8739 |
1.1059 |
1.1053 |
1.1061 |
2.7864 |
3.5041 |
2.7939 |
| C6 |
3.5682 |
2.5430 |
1.5412 |
3.1614 |
2.5345 |
| 4.4856 |
3.8213 |
2.1531 |
4.1462 |
2.8739 |
3.5732 |
2.7864 |
3.5041 |
2.7939 |
1.1059 |
1.1053 |
1.1061 |
| H7 |
1.0972 |
2.1396 |
3.5174 |
2.7350 |
4.4856 |
4.4856 |
| 1.8722 |
3.6374 |
2.3775 |
3.5068 |
3.5068 |
5.4394 |
4.3306 |
4.8568 |
5.4394 |
4.3306 |
4.8568 |
| H8 |
1.0972 |
2.1374 |
2.7284 |
3.5107 |
3.8213 |
3.8213 |
1.8722 |
| 2.2905 |
3.7096 |
4.1738 |
4.1738 |
4.5083 |
3.6965 |
4.5697 |
4.5083 |
3.6965 |
4.5697 |
| H9 |
2.5404 |
2.1300 |
1.1076 |
3.5091 |
2.1531 |
2.1531 |
3.6374 |
2.2905 |
| 4.2986 |
3.8775 |
3.8775 |
2.4744 |
2.5214 |
3.0892 |
2.4744 |
2.5214 |
3.0892 |
| H10 |
2.6132 |
2.1710 |
3.5448 |
1.1034 |
4.1462 |
4.1462 |
2.3775 |
3.7096 |
4.2986 |
| 1.7874 |
1.7874 |
5.2149 |
4.2459 |
3.9383 |
5.2149 |
4.2459 |
3.9383 |
| H11 |
3.2340 |
2.1791 |
2.9042 |
1.1059 |
3.5732 |
2.8739 |
3.5068 |
4.1738 |
3.8775 |
1.7874 |
| 1.7789 |
4.4679 |
4.1276 |
3.1910 |
3.9206 |
3.0456 |
2.3585 |
| H12 |
3.2340 |
2.1791 |
2.9042 |
1.1059 |
2.8739 |
3.5732 |
3.5068 |
4.1738 |
3.8775 |
1.7874 |
1.7789 |
| 3.9206 |
3.0456 |
2.3585 |
4.4679 |
4.1276 |
3.1910 |
| H13 |
4.4482 |
3.4987 |
2.1880 |
4.1972 |
1.1059 |
2.7864 |
5.4394 |
4.5083 |
2.4744 |
5.2149 |
4.4679 |
3.9206 |
| 1.7911 |
1.7834 |
2.5807 |
3.8036 |
3.1437 |
| H14 |
3.5041 |
2.7682 |
2.1964 |
3.4434 |
1.1053 |
3.5041 |
4.3306 |
3.6965 |
2.5214 |
4.2459 |
4.1276 |
3.0456 |
1.7911 |
| 1.7907 |
3.8036 |
4.3628 |
3.8128 |
| H15 |
4.0838 |
2.8678 |
2.2003 |
2.9197 |
1.1061 |
2.7939 |
4.8568 |
4.5697 |
3.0892 |
3.9383 |
3.1910 |
2.3585 |
1.7834 |
1.7907 |
| 3.1437 |
3.8128 |
2.5971 |
| H16 |
4.4482 |
3.4987 |
2.1880 |
4.1972 |
2.7864 |
1.1059 |
5.4394 |
4.5083 |
2.4744 |
5.2149 |
3.9206 |
4.4679 |
2.5807 |
3.8036 |
3.1437 |
| 1.7911 |
1.7834 |
| H17 |
3.5041 |
2.7682 |
2.1964 |
3.4434 |
3.5041 |
1.1053 |
4.3306 |
3.6965 |
2.5214 |
4.2459 |
3.0456 |
4.1276 |
3.8036 |
4.3628 |
3.8128 |
1.7911 |
| 1.7907 |
| H18 |
4.0838 |
2.8678 |
2.2003 |
2.9197 |
2.7939 |
1.1061 |
4.8568 |
4.5697 |
3.0892 |
3.9383 |
2.3585 |
3.1910 |
3.1437 |
3.8128 |
2.5971 |
1.7834 |
1.7907 |
|
Maximum atom distance is 5.4394Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.786 |
|
C1 |
C2 |
C4 |
121.206 |
|
C2 |
C3 |
C5 |
111.946 |
|
C2 |
C3 |
C6 |
111.946 |
|
C3 |
C2 |
C4 |
118.007 |
|
C5 |
C3 |
C6 |
110.620 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.556 |
|
C2 |
C1 |
H8 |
121.336 |
|
C2 |
C3 |
H9 |
106.802 |
|
C2 |
C4 |
H10 |
110.867 |
|
C2 |
C4 |
H11 |
111.357 |
|
C2 |
C4 |
H12 |
111.357 |
|
C3 |
C5 |
H13 |
110.414 |
|
C3 |
C5 |
H14 |
111.111 |
|
C3 |
C5 |
H15 |
111.373 |
|
C3 |
C6 |
H16 |
110.414 |
|
C3 |
C6 |
H17 |
111.111 |
|
C3 |
C6 |
H18 |
111.373 |
|
C5 |
C3 |
H9 |
107.631 |
|
C6 |
C3 |
H9 |
107.631 |
|
H7 |
C1 |
H8 |
117.108 |
|
H10 |
C4 |
H11 |
108.007 |
|
H10 |
C4 |
H12 |
108.007 |
|
H11 |
C4 |
H12 |
107.072 |
|
H13 |
C5 |
H14 |
108.196 |
|
H13 |
C5 |
H15 |
107.462 |
|
H14 |
C5 |
H15 |
108.146 |
|
H16 |
C6 |
H17 |
108.196 |
|
H16 |
C6 |
H18 |
107.462 |
|
H17 |
C6 |
H18 |
108.146 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.