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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9546 |
-1.8147 |
0.0000 |
|
-1.7553 |
-1.0599 |
0.0000 |
| C2 |
-0.0631 |
-0.8184 |
0.0000 |
|
-0.8132 |
-0.1112 |
0.0000 |
| C3 |
-0.5157 |
0.6315 |
0.0000 |
|
0.6608 |
-0.4776 |
0.0000 |
| C4 |
1.4170 |
-1.1007 |
0.0000 |
|
-1.1823 |
1.3497 |
0.0000 |
| C5 |
-0.0631 |
1.3784 |
1.2630 |
|
1.3798 |
0.0183 |
1.2630 |
| C6 |
-0.0631 |
1.3784 |
-1.2630 |
|
1.3798 |
0.0183 |
-1.2630 |
| H7 |
-0.6480 |
-2.8587 |
0.0000 |
|
-2.8156 |
-0.8154 |
0.0000 |
| H8 |
-2.0259 |
-1.6243 |
0.0000 |
|
-1.5020 |
-2.1181 |
0.0000 |
| H9 |
-1.6145 |
0.6208 |
0.0000 |
|
0.7149 |
-1.5751 |
0.0000 |
| H10 |
1.6127 |
-2.1772 |
0.0000 |
|
-2.2685 |
1.4815 |
0.0000 |
| H11 |
1.9120 |
-0.6708 |
-0.8804 |
|
-0.7824 |
1.8691 |
-0.8804 |
| H12 |
1.9120 |
-0.6708 |
0.8804 |
|
-0.7824 |
1.8691 |
0.8804 |
| H13 |
-0.4879 |
2.3891 |
1.2833 |
|
2.4137 |
-0.3463 |
1.2833 |
| H14 |
-0.3863 |
0.8560 |
2.1702 |
|
0.8773 |
-0.3352 |
2.1702 |
| H15 |
1.0278 |
1.4817 |
1.3018 |
|
1.4185 |
1.1134 |
1.3018 |
| H16 |
-0.4879 |
2.3891 |
-1.2833 |
|
2.4137 |
-0.3463 |
-1.2833 |
| H17 |
-0.3863 |
0.8560 |
-2.1702 |
|
0.8773 |
-0.3352 |
-2.1702 |
| H18 |
1.0278 |
1.4817 |
-1.3018 |
|
1.4185 |
1.1134 |
-1.3018 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3369 |
2.4853 |
2.4768 |
3.5477 |
3.5477 |
1.0881 |
1.0881 |
2.5233 |
2.5927 |
3.2094 |
3.2094 |
4.4200 |
3.4879 |
4.0609 |
4.4200 |
3.4879 |
4.0609 |
| C2 |
1.3369 |
|
1.5189 |
1.5068 |
2.5340 |
2.5340 |
2.1225 |
2.1218 |
2.1161 |
2.1575 |
2.1674 |
2.1674 |
3.4807 |
2.7600 |
2.8592 |
3.4807 |
2.7600 |
2.8592 |
| C3 |
2.4853 |
1.5189 |
| 2.5953 |
1.5356 |
1.5356 |
3.4927 |
2.7146 |
1.0988 |
3.5240 |
2.8922 |
2.8922 |
2.1764 |
2.1856 |
2.1909 |
2.1764 |
2.1856 |
2.1909 |
| C4 |
2.4768 |
1.5068 |
2.5953 |
| 3.1515 |
3.1515 |
2.7121 |
3.4825 |
3.4862 |
1.0942 |
1.0976 |
1.0976 |
4.1778 |
3.4337 |
2.9180 |
4.1778 |
3.4337 |
2.9180 |
| C5 |
3.5477 |
2.5340 |
1.5356 |
3.1515 |
| 2.5260 |
4.4599 |
3.8032 |
2.1392 |
4.1287 |
3.5629 |
2.8717 |
1.0965 |
1.0956 |
1.0965 |
2.7723 |
3.4878 |
2.7891 |
| C6 |
3.5477 |
2.5340 |
1.5356 |
3.1515 |
2.5260 |
| 4.4599 |
3.8032 |
2.1392 |
4.1287 |
2.8717 |
3.5629 |
2.7723 |
3.4878 |
2.7891 |
1.0965 |
1.0956 |
1.0965 |
| H7 |
1.0881 |
2.1225 |
3.4927 |
2.7121 |
4.4599 |
4.4599 |
| 1.8500 |
3.6112 |
2.3612 |
3.4807 |
3.4807 |
5.4048 |
4.3101 |
4.8314 |
5.4048 |
4.3101 |
4.8314 |
| H8 |
1.0881 |
2.1218 |
2.7146 |
3.4825 |
3.8032 |
3.8032 |
1.8500 |
| 2.2825 |
3.6803 |
4.1462 |
4.1462 |
4.4854 |
3.6810 |
4.5461 |
4.4854 |
3.6810 |
4.5461 |
| H9 |
2.5233 |
2.1161 |
1.0988 |
3.4862 |
2.1392 |
2.1392 |
3.6112 |
2.2825 |
| 4.2712 |
3.8573 |
3.8573 |
2.4582 |
2.5047 |
3.0688 |
2.4582 |
2.5047 |
3.0688 |
| H10 |
2.5927 |
2.1575 |
3.5240 |
1.0942 |
4.1287 |
4.1287 |
2.3612 |
3.6803 |
4.2712 |
| 1.7703 |
1.7703 |
5.1875 |
4.2316 |
3.9274 |
5.1875 |
4.2316 |
3.9274 |
| H11 |
3.2094 |
2.1674 |
2.8922 |
1.0976 |
3.5629 |
2.8717 |
3.4807 |
4.1462 |
3.8573 |
1.7703 |
| 1.7607 |
4.4502 |
4.1133 |
3.1901 |
3.9096 |
3.0458 |
2.3649 |
| H12 |
3.2094 |
2.1674 |
2.8922 |
1.0976 |
2.8717 |
3.5629 |
3.4807 |
4.1462 |
3.8573 |
1.7703 |
1.7607 |
| 3.9096 |
3.0458 |
2.3649 |
4.4502 |
4.1133 |
3.1901 |
| H13 |
4.4200 |
3.4807 |
2.1764 |
4.1778 |
1.0965 |
2.7723 |
5.4048 |
4.4854 |
2.4582 |
5.1875 |
4.4502 |
3.9096 |
| 1.7741 |
1.7667 |
2.5666 |
3.7799 |
3.1310 |
| H14 |
3.4879 |
2.7600 |
2.1856 |
3.4337 |
1.0956 |
3.4878 |
4.3101 |
3.6810 |
2.5047 |
4.2316 |
4.1133 |
3.0458 |
1.7741 |
| 1.7736 |
3.7799 |
4.3404 |
3.8008 |
| H15 |
4.0609 |
2.8592 |
2.1909 |
2.9180 |
1.0965 |
2.7891 |
4.8314 |
4.5461 |
3.0688 |
3.9274 |
3.1901 |
2.3649 |
1.7667 |
1.7736 |
| 3.1310 |
3.8008 |
2.6036 |
| H16 |
4.4200 |
3.4807 |
2.1764 |
4.1778 |
2.7723 |
1.0965 |
5.4048 |
4.4854 |
2.4582 |
5.1875 |
3.9096 |
4.4502 |
2.5666 |
3.7799 |
3.1310 |
| 1.7741 |
1.7667 |
| H17 |
3.4879 |
2.7600 |
2.1856 |
3.4337 |
3.4878 |
1.0956 |
4.3101 |
3.6810 |
2.5047 |
4.2316 |
3.0458 |
4.1133 |
3.7799 |
4.3404 |
3.8008 |
1.7741 |
| 1.7736 |
| H18 |
4.0609 |
2.8592 |
2.1909 |
2.9180 |
2.7891 |
1.0965 |
4.8314 |
4.5461 |
3.0688 |
3.9274 |
2.3649 |
3.1901 |
3.1310 |
3.8008 |
2.6036 |
1.7667 |
1.7736 |
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Maximum atom distance is 5.4048Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.844 |
|
C1 |
C2 |
C4 |
121.023 |
|
C2 |
C3 |
C5 |
112.118 |
|
C2 |
C3 |
C6 |
112.118 |
|
C3 |
C2 |
C4 |
118.133 |
|
C5 |
C3 |
C6 |
110.672 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.816 |
|
C2 |
C1 |
H8 |
121.742 |
|
C2 |
C3 |
H9 |
106.778 |
|
C2 |
C4 |
H10 |
111.095 |
|
C2 |
C4 |
H11 |
111.689 |
|
C2 |
C4 |
H12 |
111.689 |
|
C3 |
C5 |
H13 |
110.448 |
|
C3 |
C5 |
H14 |
111.230 |
|
C3 |
C5 |
H15 |
111.600 |
|
C3 |
C6 |
H16 |
110.448 |
|
C3 |
C6 |
H17 |
111.230 |
|
C3 |
C6 |
H18 |
111.600 |
|
C5 |
C3 |
H9 |
107.425 |
|
C6 |
C3 |
H9 |
107.425 |
|
H7 |
C1 |
H8 |
116.442 |
|
H10 |
C4 |
H11 |
107.738 |
|
H10 |
C4 |
H12 |
107.738 |
|
H11 |
C4 |
H12 |
106.660 |
|
H13 |
C5 |
H14 |
108.054 |
|
H13 |
C5 |
H15 |
107.340 |
|
H14 |
C5 |
H15 |
108.009 |
|
H16 |
C6 |
H17 |
108.054 |
|
H16 |
C6 |
H18 |
107.340 |
|
H17 |
C6 |
H18 |
108.009 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.