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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
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.7627 |
-1.0738 |
0.0000 |
|
-1.1765 |
-1.6959 |
0.0000 |
| C2 |
-0.4753 |
-0.6733 |
0.0000 |
|
-0.7003 |
-0.4345 |
0.0000 |
| C3 |
-0.1225 |
0.8153 |
0.0000 |
|
0.8066 |
-0.1707 |
0.0000 |
| C4 |
0.6583 |
-1.6937 |
0.0000 |
|
-1.6516 |
0.7577 |
0.0000 |
| C5 |
0.6583 |
1.2260 |
1.2681 |
|
1.2629 |
0.5844 |
1.2681 |
| C6 |
0.6583 |
1.2260 |
-1.2681 |
|
1.2629 |
0.5844 |
-1.2681 |
| H7 |
-2.0336 |
-2.1223 |
0.0000 |
|
-2.2393 |
-1.9040 |
0.0000 |
| H8 |
-2.5782 |
-0.3605 |
0.0000 |
|
-0.5129 |
-2.5523 |
0.0000 |
| H9 |
-1.0639 |
1.3647 |
0.0000 |
|
1.2991 |
-1.1431 |
0.0000 |
| H10 |
0.2631 |
-2.7085 |
0.0000 |
|
-2.6881 |
0.4234 |
0.0000 |
| H11 |
1.2947 |
-1.5790 |
-0.8797 |
|
-1.4993 |
1.3861 |
-0.8797 |
| H12 |
1.2947 |
-1.5790 |
0.8797 |
|
-1.4993 |
1.3861 |
0.8797 |
| H13 |
0.8058 |
2.3082 |
1.2858 |
|
2.3520 |
0.6673 |
1.2858 |
| H14 |
0.1173 |
0.9437 |
2.1732 |
|
0.9490 |
0.0610 |
2.1732 |
| H15 |
1.6451 |
0.7606 |
1.3038 |
|
0.8569 |
1.5971 |
1.3038 |
| H16 |
0.8058 |
2.3082 |
-1.2858 |
|
2.3520 |
0.6673 |
-1.2858 |
| H17 |
0.1173 |
0.9437 |
-2.1732 |
|
0.9490 |
0.0610 |
-2.1732 |
| H18 |
1.6451 |
0.7606 |
-1.3038 |
|
0.8569 |
1.5971 |
-1.3038 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3483 |
2.5018 |
2.4992 |
3.5719 |
3.5719 |
1.0829 |
1.0834 |
2.5366 |
2.6031 |
3.2213 |
3.2213 |
4.4372 |
3.5111 |
4.0839 |
4.4372 |
3.5111 |
4.0839 |
| C2 |
1.3483 |
|
1.5298 |
1.5253 |
2.5496 |
2.5496 |
2.1279 |
2.1260 |
2.1212 |
2.1651 |
2.1742 |
2.1742 |
3.4905 |
2.7729 |
2.8726 |
3.4905 |
2.7729 |
2.8726 |
| C3 |
2.5018 |
1.5298 |
| 2.6276 |
1.5448 |
1.5448 |
3.5045 |
2.7227 |
1.0900 |
3.5448 |
2.9180 |
2.9180 |
2.1780 |
2.1902 |
2.1971 |
2.1780 |
2.1902 |
2.1971 |
| C4 |
2.4992 |
1.5253 |
2.6276 |
| 3.1832 |
3.1832 |
2.7258 |
3.5004 |
3.5099 |
1.0891 |
1.0918 |
1.0918 |
4.2060 |
3.4600 |
2.9491 |
4.2060 |
3.4600 |
2.9491 |
| C5 |
3.5719 |
2.5496 |
1.5448 |
3.1832 |
| 2.5363 |
4.4794 |
3.8210 |
2.1433 |
4.1527 |
3.5897 |
2.9023 |
1.0924 |
1.0916 |
1.0916 |
2.7777 |
3.4950 |
2.7938 |
| C6 |
3.5719 |
2.5496 |
1.5448 |
3.1832 |
2.5363 |
| 4.4794 |
3.8210 |
2.1433 |
4.1527 |
2.9023 |
3.5897 |
2.7777 |
3.4950 |
2.7938 |
1.0924 |
1.0916 |
1.0916 |
| H7 |
1.0829 |
2.1279 |
3.5045 |
2.7258 |
4.4794 |
4.4794 |
| 1.8441 |
3.6193 |
2.3703 |
3.4852 |
3.4852 |
5.4171 |
4.3301 |
4.8522 |
5.4171 |
4.3301 |
4.8522 |
| H8 |
1.0834 |
2.1260 |
2.7227 |
3.5004 |
3.8210 |
3.8210 |
1.8441 |
| 2.2955 |
3.6860 |
4.1543 |
4.1543 |
4.4974 |
3.6999 |
4.5600 |
4.4974 |
3.6999 |
4.5600 |
| H9 |
2.5366 |
2.1212 |
1.0900 |
3.5099 |
2.1433 |
2.1433 |
3.6193 |
2.2955 |
| 4.2839 |
3.8732 |
3.8732 |
2.4575 |
2.5090 |
3.0665 |
2.4575 |
2.5090 |
3.0665 |
| H10 |
2.6031 |
2.1651 |
3.5448 |
1.0891 |
4.1527 |
4.1527 |
2.3703 |
3.6860 |
4.2839 |
| 1.7646 |
1.7646 |
5.2073 |
4.2524 |
3.9553 |
5.2073 |
4.2524 |
3.9553 |
| H11 |
3.2213 |
2.1742 |
2.9180 |
1.0918 |
3.5897 |
2.9023 |
3.4852 |
4.1543 |
3.8732 |
1.7646 |
| 1.7594 |
4.4764 |
4.1316 |
3.2193 |
3.9388 |
3.0698 |
2.4033 |
| H12 |
3.2213 |
2.1742 |
2.9180 |
1.0918 |
2.9023 |
3.5897 |
3.4852 |
4.1543 |
3.8732 |
1.7646 |
1.7594 |
| 3.9388 |
3.0698 |
2.4033 |
4.4764 |
4.1316 |
3.2193 |
| H13 |
4.4372 |
3.4905 |
2.1780 |
4.2060 |
1.0924 |
2.7777 |
5.4171 |
4.4974 |
2.4575 |
5.2073 |
4.4764 |
3.9388 |
| 1.7673 |
1.7607 |
2.5715 |
3.7816 |
3.1314 |
| H14 |
3.5111 |
2.7729 |
2.1902 |
3.4600 |
1.0916 |
3.4950 |
4.3301 |
3.6999 |
2.5090 |
4.2524 |
4.1316 |
3.0698 |
1.7673 |
| 1.7674 |
3.7816 |
4.3464 |
3.8023 |
| H15 |
4.0839 |
2.8726 |
2.1971 |
2.9491 |
1.0916 |
2.7938 |
4.8522 |
4.5600 |
3.0665 |
3.9553 |
3.2193 |
2.4033 |
1.7607 |
1.7674 |
| 3.1314 |
3.8023 |
2.6076 |
| H16 |
4.4372 |
3.4905 |
2.1780 |
4.2060 |
2.7777 |
1.0924 |
5.4171 |
4.4974 |
2.4575 |
5.2073 |
3.9388 |
4.4764 |
2.5715 |
3.7816 |
3.1314 |
| 1.7673 |
1.7607 |
| H17 |
3.5111 |
2.7729 |
2.1902 |
3.4600 |
3.4950 |
1.0916 |
4.3301 |
3.6999 |
2.5090 |
4.2524 |
3.0698 |
4.1316 |
3.7816 |
4.3464 |
3.8023 |
1.7673 |
| 1.7674 |
| H18 |
4.0839 |
2.8726 |
2.1971 |
2.9491 |
2.7938 |
1.0916 |
4.8522 |
4.5600 |
3.0665 |
3.9553 |
2.4033 |
3.2193 |
3.1314 |
3.8023 |
2.6076 |
1.7607 |
1.7674 |
|
Maximum atom distance is 5.4171Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.616 |
|
C1 |
C2 |
C4 |
120.730 |
|
C2 |
C3 |
C5 |
112.041 |
|
C2 |
C3 |
C6 |
112.041 |
|
C3 |
C2 |
C4 |
118.655 |
|
C5 |
C3 |
C6 |
110.349 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.765 |
|
C2 |
C1 |
H8 |
121.544 |
|
C2 |
C3 |
H9 |
106.931 |
|
C2 |
C4 |
H10 |
110.710 |
|
C2 |
C4 |
H11 |
111.279 |
|
C2 |
C4 |
H12 |
111.279 |
|
C3 |
C5 |
H13 |
110.172 |
|
C3 |
C5 |
H14 |
111.185 |
|
C3 |
C5 |
H15 |
111.737 |
|
C3 |
C6 |
H16 |
110.172 |
|
C3 |
C6 |
H17 |
111.185 |
|
C3 |
C6 |
H18 |
111.737 |
|
C5 |
C3 |
H9 |
107.610 |
|
C6 |
C3 |
H9 |
107.610 |
|
H7 |
C1 |
H8 |
116.692 |
|
H10 |
C4 |
H11 |
108.026 |
|
H10 |
C4 |
H12 |
108.026 |
|
H11 |
C4 |
H12 |
107.366 |
|
H13 |
C5 |
H14 |
108.041 |
|
H13 |
C5 |
H15 |
107.449 |
|
H14 |
C5 |
H15 |
108.105 |
|
H16 |
C6 |
H17 |
108.041 |
|
H16 |
C6 |
H18 |
107.449 |
|
H17 |
C6 |
H18 |
108.105 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.