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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
CCD/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9507 |
-1.8134 |
0.0000 |
|
-1.8658 |
-0.8432 |
0.0000 |
| C2 |
-0.0639 |
-0.8170 |
0.0000 |
|
-0.8193 |
-0.0161 |
0.0000 |
| C3 |
-0.5208 |
0.6289 |
0.0000 |
|
0.5974 |
-0.5566 |
0.0000 |
| C4 |
1.4210 |
-1.0872 |
0.0000 |
|
-1.0024 |
1.4820 |
0.0000 |
| C5 |
-0.0639 |
1.3723 |
1.2610 |
|
1.3662 |
-0.1439 |
1.2610 |
| C6 |
-0.0639 |
1.3723 |
-1.2610 |
|
1.3662 |
-0.1439 |
-1.2610 |
| H7 |
-0.6412 |
-2.8517 |
0.0000 |
|
-2.8843 |
-0.4737 |
0.0000 |
| H8 |
-2.0170 |
-1.6209 |
0.0000 |
|
-1.7358 |
-1.9189 |
0.0000 |
| H9 |
-1.6150 |
0.6151 |
0.0000 |
|
0.5197 |
-1.6482 |
0.0000 |
| H10 |
1.6185 |
-2.1597 |
0.0000 |
|
-2.0615 |
1.7419 |
0.0000 |
| H11 |
1.9033 |
-0.6550 |
-0.8803 |
|
-0.5428 |
1.9383 |
-0.8803 |
| H12 |
1.9033 |
-0.6550 |
0.8803 |
|
-0.5428 |
1.9383 |
0.8803 |
| H13 |
-0.5093 |
2.3695 |
1.2957 |
|
2.3357 |
-0.6468 |
1.2957 |
| H14 |
-0.3617 |
0.8328 |
2.1626 |
|
0.8102 |
-0.4097 |
2.1626 |
| H15 |
1.0218 |
1.4940 |
1.2786 |
|
1.5511 |
0.9329 |
1.2786 |
| H16 |
-0.5093 |
2.3695 |
-1.2957 |
|
2.3357 |
-0.6468 |
-1.2957 |
| H17 |
-0.3617 |
0.8328 |
-2.1626 |
|
0.8102 |
-0.4097 |
-2.1626 |
| H18 |
1.0218 |
1.4940 |
-1.2786 |
|
1.5511 |
0.9329 |
-1.2786 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3339 |
2.4799 |
2.4804 |
3.5391 |
3.5391 |
1.0834 |
1.0835 |
2.5177 |
2.5925 |
3.2035 |
3.2035 |
4.4012 |
3.4679 |
4.0576 |
4.4012 |
3.4679 |
4.0576 |
| C2 |
1.3339 |
|
1.5163 |
1.5093 |
2.5265 |
2.5265 |
2.1150 |
2.1120 |
2.1111 |
2.1525 |
2.1613 |
2.1613 |
3.4686 |
2.7363 |
2.8555 |
3.4686 |
2.7363 |
2.8555 |
| C3 |
2.4799 |
1.5163 |
| 2.5914 |
1.5334 |
1.5334 |
3.4826 |
2.7018 |
1.0943 |
3.5147 |
2.8809 |
2.8809 |
2.1700 |
2.1780 |
2.1824 |
2.1700 |
2.1780 |
2.1824 |
| C4 |
2.4804 |
1.5093 |
2.5914 |
| 3.1376 |
3.1376 |
2.7140 |
3.4791 |
3.4807 |
1.0905 |
1.0929 |
1.0929 |
4.1658 |
3.3972 |
2.9080 |
4.1658 |
3.3972 |
2.9080 |
| C5 |
3.5391 |
2.5265 |
1.5334 |
3.1376 |
| 2.5219 |
4.4458 |
3.7899 |
2.1376 |
4.1104 |
3.5447 |
2.8504 |
1.0927 |
1.0921 |
1.0927 |
2.7802 |
3.4786 |
2.7646 |
| C6 |
3.5391 |
2.5265 |
1.5334 |
3.1376 |
2.5219 |
| 4.4458 |
3.7899 |
2.1376 |
4.1104 |
2.8504 |
3.5447 |
2.7802 |
3.4786 |
2.7646 |
1.0927 |
1.0921 |
1.0927 |
| H7 |
1.0834 |
2.1150 |
3.4826 |
2.7140 |
4.4458 |
4.4458 |
| 1.8459 |
3.6009 |
2.3633 |
3.4749 |
3.4749 |
5.3812 |
4.2814 |
4.8255 |
5.3812 |
4.2814 |
4.8255 |
| H8 |
1.0835 |
2.1120 |
2.7018 |
3.4791 |
3.7899 |
3.7899 |
1.8459 |
| 2.2718 |
3.6752 |
4.1323 |
4.1323 |
4.4581 |
3.6656 |
4.5355 |
4.4581 |
3.6656 |
4.5355 |
| H9 |
2.5177 |
2.1111 |
1.0943 |
3.4807 |
2.1376 |
2.1376 |
3.6009 |
2.2718 |
| 4.2609 |
3.8427 |
3.8427 |
2.4453 |
2.5090 |
3.0594 |
2.4453 |
2.5090 |
3.0594 |
| H10 |
2.5925 |
2.1525 |
3.5147 |
1.0905 |
4.1104 |
4.1104 |
2.3633 |
3.6752 |
4.2609 |
| 1.7664 |
1.7664 |
5.1692 |
4.1896 |
3.9166 |
5.1692 |
4.1896 |
3.9166 |
| H11 |
3.2035 |
2.1613 |
2.8809 |
1.0929 |
3.5447 |
2.8504 |
3.4749 |
4.1323 |
3.8427 |
1.7664 |
| 1.7607 |
4.4389 |
4.0747 |
3.1711 |
3.8911 |
2.9980 |
2.3566 |
| H12 |
3.2035 |
2.1613 |
2.8809 |
1.0929 |
2.8504 |
3.5447 |
3.4749 |
4.1323 |
3.8427 |
1.7664 |
1.7607 |
| 3.8911 |
2.9980 |
2.3566 |
4.4389 |
4.0747 |
3.1711 |
| H13 |
4.4012 |
3.4686 |
2.1700 |
4.1658 |
1.0927 |
2.7802 |
5.3812 |
4.4581 |
2.4453 |
5.1692 |
4.4389 |
3.8911 |
| 1.7705 |
1.7639 |
2.5915 |
3.7873 |
3.1206 |
| H14 |
3.4679 |
2.7363 |
2.1780 |
3.3972 |
1.0921 |
3.4786 |
4.2814 |
3.6656 |
2.5090 |
4.1896 |
4.0747 |
2.9980 |
1.7705 |
| 1.7700 |
3.7873 |
4.3252 |
3.7674 |
| H15 |
4.0576 |
2.8555 |
2.1824 |
2.9080 |
1.0927 |
2.7646 |
4.8255 |
4.5355 |
3.0594 |
3.9166 |
3.1711 |
2.3566 |
1.7639 |
1.7700 |
| 3.1206 |
3.7674 |
2.5571 |
| H16 |
4.4012 |
3.4686 |
2.1700 |
4.1658 |
2.7802 |
1.0927 |
5.3812 |
4.4581 |
2.4453 |
5.1692 |
3.8911 |
4.4389 |
2.5915 |
3.7873 |
3.1206 |
| 1.7705 |
1.7639 |
| H17 |
3.4679 |
2.7363 |
2.1780 |
3.3972 |
3.4786 |
1.0921 |
4.2814 |
3.6656 |
2.5090 |
4.1896 |
2.9980 |
4.0747 |
3.7873 |
4.3252 |
3.7674 |
1.7705 |
| 1.7700 |
| H18 |
4.0576 |
2.8555 |
2.1824 |
2.9080 |
2.7646 |
1.0927 |
4.8255 |
4.5355 |
3.0594 |
3.9166 |
2.3566 |
3.1711 |
3.1206 |
3.7674 |
2.5571 |
1.7639 |
1.7700 |
|
Maximum atom distance is 5.3812Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.795 |
|
C1 |
C2 |
C4 |
121.355 |
|
C2 |
C3 |
C5 |
111.870 |
|
C2 |
C3 |
C6 |
111.870 |
|
C3 |
C2 |
C4 |
117.850 |
|
C5 |
C3 |
C6 |
110.634 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.731 |
|
C2 |
C1 |
H8 |
121.432 |
|
C2 |
C3 |
H9 |
106.812 |
|
C2 |
C4 |
H10 |
110.752 |
|
C2 |
C4 |
H11 |
111.307 |
|
C2 |
C4 |
H12 |
111.307 |
|
C3 |
C5 |
H13 |
110.314 |
|
C3 |
C5 |
H14 |
110.986 |
|
C3 |
C5 |
H15 |
111.300 |
|
C3 |
C6 |
H16 |
110.314 |
|
C3 |
C6 |
H17 |
110.986 |
|
C3 |
C6 |
H18 |
111.300 |
|
C5 |
C3 |
H9 |
107.700 |
|
C6 |
C3 |
H9 |
107.700 |
|
H7 |
C1 |
H8 |
116.836 |
|
H10 |
C4 |
H11 |
108.000 |
|
H10 |
C4 |
H12 |
108.000 |
|
H11 |
C4 |
H12 |
107.316 |
|
H13 |
C5 |
H14 |
108.266 |
|
H13 |
C5 |
H15 |
107.632 |
|
H14 |
C5 |
H15 |
108.220 |
|
H16 |
C6 |
H17 |
108.266 |
|
H16 |
C6 |
H18 |
107.632 |
|
H17 |
C6 |
H18 |
108.220 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.