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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
B3LYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9570 |
-1.8278 |
0.0000 |
|
-1.7688 |
-1.0621 |
0.0000 |
| C2 |
-0.0640 |
-0.8256 |
0.0000 |
|
-0.8205 |
-0.1121 |
0.0000 |
| C3 |
-0.5205 |
0.6339 |
0.0000 |
|
0.6632 |
-0.4826 |
0.0000 |
| C4 |
1.4260 |
-1.1016 |
0.0000 |
|
-1.1830 |
1.3592 |
0.0000 |
| C5 |
-0.0640 |
1.3865 |
1.2716 |
|
1.3879 |
0.0171 |
1.2716 |
| C6 |
-0.0640 |
1.3865 |
-1.2716 |
|
1.3879 |
0.0171 |
-1.2716 |
| H7 |
-0.6510 |
-2.8706 |
0.0000 |
|
-2.8277 |
-0.8175 |
0.0000 |
| H8 |
-2.0278 |
-1.6416 |
0.0000 |
|
-1.5204 |
-2.1202 |
0.0000 |
| H9 |
-1.6200 |
0.6244 |
0.0000 |
|
0.7179 |
-1.5807 |
0.0000 |
| H10 |
1.6256 |
-2.1776 |
0.0000 |
|
-2.2688 |
1.4956 |
0.0000 |
| H11 |
1.9173 |
-0.6695 |
-0.8813 |
|
-0.7803 |
1.8749 |
-0.8813 |
| H12 |
1.9173 |
-0.6695 |
0.8813 |
|
-0.7803 |
1.8749 |
0.8813 |
| H13 |
-0.4843 |
2.3994 |
1.2872 |
|
2.4236 |
-0.3433 |
1.2872 |
| H14 |
-0.3939 |
0.8659 |
2.1777 |
|
0.8874 |
-0.3426 |
2.1777 |
| H15 |
1.0279 |
1.4812 |
1.3110 |
|
1.4186 |
1.1126 |
1.3110 |
| H16 |
-0.4843 |
2.3994 |
-1.2872 |
|
2.4236 |
-0.3433 |
-1.2872 |
| H17 |
-0.3939 |
0.8659 |
-2.1777 |
|
0.8874 |
-0.3426 |
-2.1777 |
| H18 |
1.0279 |
1.4812 |
-1.3110 |
|
1.4186 |
1.1126 |
-1.3110 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3423 |
2.5001 |
2.4911 |
3.5702 |
3.5702 |
1.0868 |
1.0869 |
2.5402 |
2.6061 |
3.2218 |
3.2218 |
4.4440 |
3.5094 |
4.0753 |
4.4440 |
3.5094 |
4.0753 |
| C2 |
1.3423 |
|
1.5292 |
1.5154 |
2.5516 |
2.5516 |
2.1276 |
2.1265 |
2.1268 |
2.1639 |
2.1741 |
2.1741 |
3.4978 |
2.7772 |
2.8692 |
3.4978 |
2.7772 |
2.8692 |
| C3 |
2.5001 |
1.5292 |
| 2.6078 |
1.5466 |
1.5466 |
3.5069 |
2.7294 |
1.0995 |
3.5369 |
2.9014 |
2.9014 |
2.1852 |
2.1937 |
2.1987 |
2.1852 |
2.1937 |
2.1987 |
| C4 |
2.4911 |
1.5154 |
2.6078 |
| 3.1667 |
3.1667 |
2.7282 |
3.4957 |
3.5010 |
1.0943 |
1.0977 |
1.0977 |
4.1908 |
3.4534 |
2.9237 |
4.1908 |
3.4534 |
2.9237 |
| C5 |
3.5702 |
2.5516 |
1.5466 |
3.1667 |
| 2.5433 |
4.4816 |
3.8266 |
2.1492 |
4.1442 |
3.5760 |
2.8819 |
1.0967 |
1.0958 |
1.0967 |
2.7839 |
3.5040 |
2.8056 |
| C6 |
3.5702 |
2.5516 |
1.5466 |
3.1667 |
2.5433 |
| 4.4816 |
3.8266 |
2.1492 |
4.1442 |
2.8819 |
3.5760 |
2.7839 |
3.5040 |
2.8056 |
1.0967 |
1.0958 |
1.0967 |
| H7 |
1.0868 |
2.1276 |
3.5069 |
2.7282 |
4.4816 |
4.4816 |
| 1.8455 |
3.6268 |
2.3797 |
3.4954 |
3.4954 |
5.4275 |
4.3325 |
4.8452 |
5.4275 |
4.3325 |
4.8452 |
| H8 |
1.0869 |
2.1265 |
2.7294 |
3.4957 |
3.8266 |
3.8266 |
1.8455 |
| 2.3024 |
3.6924 |
4.1576 |
4.1576 |
4.5132 |
3.7013 |
4.5615 |
4.5132 |
3.7013 |
4.5615 |
| H9 |
2.5402 |
2.1268 |
1.0995 |
3.5010 |
2.1492 |
2.1492 |
3.6268 |
2.3024 |
| 4.2877 |
3.8682 |
3.8682 |
2.4693 |
2.5108 |
3.0764 |
2.4693 |
2.5108 |
3.0764 |
| H10 |
2.6061 |
2.1639 |
3.5369 |
1.0943 |
4.1442 |
4.1442 |
2.3797 |
3.6924 |
4.2877 |
| 1.7710 |
1.7710 |
5.2016 |
4.2525 |
3.9323 |
5.2016 |
4.2525 |
3.9323 |
| H11 |
3.2218 |
2.1741 |
2.9014 |
1.0977 |
3.5760 |
2.8819 |
3.4954 |
4.1576 |
3.8682 |
1.7710 |
| 1.7627 |
4.4596 |
4.1300 |
3.1973 |
3.9179 |
3.0626 |
2.3667 |
| H12 |
3.2218 |
2.1741 |
2.9014 |
1.0977 |
2.8819 |
3.5760 |
3.4954 |
4.1576 |
3.8682 |
1.7710 |
1.7627 |
| 3.9179 |
3.0626 |
2.3667 |
4.4596 |
4.1300 |
3.1973 |
| H13 |
4.4440 |
3.4978 |
2.1852 |
4.1908 |
1.0967 |
2.7839 |
5.4275 |
4.5132 |
2.4693 |
5.2016 |
4.4596 |
3.9179 |
| 1.7756 |
1.7692 |
2.5744 |
3.7902 |
3.1433 |
| H14 |
3.5094 |
2.7772 |
2.1937 |
3.4534 |
1.0958 |
3.5040 |
4.3325 |
3.7013 |
2.5108 |
4.2525 |
4.1300 |
3.0626 |
1.7756 |
| 1.7751 |
3.7902 |
4.3555 |
3.8173 |
| H15 |
4.0753 |
2.8692 |
2.1987 |
2.9237 |
1.0967 |
2.8056 |
4.8452 |
4.5615 |
3.0764 |
3.9323 |
3.1973 |
2.3667 |
1.7692 |
1.7751 |
| 3.1433 |
3.8173 |
2.6221 |
| H16 |
4.4440 |
3.4978 |
2.1852 |
4.1908 |
2.7839 |
1.0967 |
5.4275 |
4.5132 |
2.4693 |
5.2016 |
3.9179 |
4.4596 |
2.5744 |
3.7902 |
3.1433 |
| 1.7756 |
1.7692 |
| H17 |
3.5094 |
2.7772 |
2.1937 |
3.4534 |
3.5040 |
1.0958 |
4.3325 |
3.7013 |
2.5108 |
4.2525 |
3.0626 |
4.1300 |
3.7902 |
4.3555 |
3.8173 |
1.7756 |
| 1.7751 |
| H18 |
4.0753 |
2.8692 |
2.1987 |
2.9237 |
2.8056 |
1.0967 |
4.8452 |
4.5615 |
3.0764 |
3.9323 |
2.3667 |
3.1973 |
3.1433 |
3.8173 |
2.6221 |
1.7692 |
1.7751 |
|
Maximum atom distance is 5.4275Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.932 |
|
C1 |
C2 |
C4 |
121.208 |
|
C2 |
C3 |
C5 |
112.109 |
|
C2 |
C3 |
C6 |
112.109 |
|
C3 |
C2 |
C4 |
117.860 |
|
C5 |
C3 |
C6 |
110.618 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.946 |
|
C2 |
C1 |
H8 |
121.838 |
|
C2 |
C3 |
H9 |
106.871 |
|
C2 |
C4 |
H10 |
111.001 |
|
C2 |
C4 |
H11 |
111.618 |
|
C2 |
C4 |
H12 |
111.618 |
|
C3 |
C5 |
H13 |
110.366 |
|
C3 |
C5 |
H14 |
111.090 |
|
C3 |
C5 |
H15 |
111.432 |
|
C3 |
C6 |
H16 |
110.366 |
|
C3 |
C6 |
H17 |
111.090 |
|
C3 |
C6 |
H18 |
111.432 |
|
C5 |
C3 |
H9 |
107.418 |
|
C6 |
C3 |
H9 |
107.418 |
|
H7 |
C1 |
H8 |
116.216 |
|
H10 |
C4 |
H11 |
107.786 |
|
H10 |
C4 |
H12 |
107.786 |
|
H11 |
C4 |
H12 |
106.817 |
|
H13 |
C5 |
H14 |
108.162 |
|
H13 |
C5 |
H15 |
107.533 |
|
H14 |
C5 |
H15 |
108.120 |
|
H16 |
C6 |
H17 |
108.162 |
|
H16 |
C6 |
H18 |
107.533 |
|
H17 |
C6 |
H18 |
108.120 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.