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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9547 |
-1.8170 |
0.0000 |
|
-1.7577 |
-1.0599 |
0.0000 |
| C2 |
-0.0633 |
-0.8179 |
0.0000 |
|
-0.8128 |
-0.1113 |
0.0000 |
| C3 |
-0.5181 |
0.6315 |
0.0000 |
|
0.6609 |
-0.4801 |
0.0000 |
| C4 |
1.4199 |
-1.0980 |
0.0000 |
|
-1.1796 |
1.3529 |
0.0000 |
| C5 |
-0.0633 |
1.3785 |
1.2637 |
|
1.3798 |
0.0179 |
1.2637 |
| C6 |
-0.0633 |
1.3785 |
-1.2637 |
|
1.3798 |
0.0179 |
-1.2637 |
| H7 |
-0.6471 |
-2.8584 |
0.0000 |
|
-2.8154 |
-0.8141 |
0.0000 |
| H8 |
-2.0238 |
-1.6274 |
0.0000 |
|
-1.5056 |
-2.1160 |
0.0000 |
| H9 |
-1.6150 |
0.6213 |
0.0000 |
|
0.7152 |
-1.5757 |
0.0000 |
| H10 |
1.6133 |
-2.1733 |
0.0000 |
|
-2.2644 |
1.4827 |
0.0000 |
| H11 |
1.9116 |
-0.6687 |
-0.8794 |
|
-0.7799 |
1.8689 |
-0.8794 |
| H12 |
1.9116 |
-0.6687 |
0.8794 |
|
-0.7799 |
1.8689 |
0.8794 |
| H13 |
-0.4849 |
2.3883 |
1.2830 |
|
2.4127 |
-0.3436 |
1.2830 |
| H14 |
-0.3881 |
0.8563 |
2.1683 |
|
0.8777 |
-0.3370 |
2.1683 |
| H15 |
1.0260 |
1.4764 |
1.3004 |
|
1.4135 |
1.1111 |
1.3004 |
| H16 |
-0.4849 |
2.3883 |
-1.2830 |
|
2.4127 |
-0.3436 |
-1.2830 |
| H17 |
-0.3881 |
0.8563 |
-2.1683 |
|
0.8777 |
-0.3370 |
-2.1683 |
| H18 |
1.0260 |
1.4764 |
-1.3004 |
|
1.4135 |
1.1111 |
-1.3004 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3390 |
2.4872 |
2.4811 |
3.5500 |
3.5500 |
1.0858 |
1.0858 |
2.5262 |
2.5926 |
3.2106 |
3.2106 |
4.4218 |
3.4884 |
4.0572 |
4.4218 |
3.4884 |
4.0572 |
| C2 |
1.3390 |
|
1.5191 |
1.5094 |
2.5340 |
2.5340 |
2.1224 |
2.1211 |
2.1164 |
2.1559 |
2.1670 |
2.1670 |
3.4791 |
2.7586 |
2.8533 |
3.4791 |
2.7586 |
2.8533 |
| C3 |
2.4872 |
1.5191 |
| 2.5976 |
1.5368 |
1.5368 |
3.4923 |
2.7148 |
1.0969 |
3.5228 |
2.8926 |
2.8926 |
2.1757 |
2.1838 |
2.1884 |
2.1757 |
2.1838 |
2.1884 |
| C4 |
2.4811 |
1.5094 |
2.5976 |
| 3.1512 |
3.1512 |
2.7150 |
3.4842 |
3.4881 |
1.0925 |
1.0952 |
1.0952 |
4.1748 |
3.4336 |
2.9110 |
4.1748 |
3.4336 |
2.9110 |
| C5 |
3.5500 |
2.5340 |
1.5368 |
3.1512 |
| 2.5275 |
4.4597 |
3.8047 |
2.1396 |
4.1259 |
3.5615 |
2.8703 |
1.0945 |
1.0938 |
1.0943 |
2.7719 |
3.4867 |
2.7876 |
| C6 |
3.5500 |
2.5340 |
1.5368 |
3.1512 |
2.5275 |
| 4.4597 |
3.8047 |
2.1396 |
4.1259 |
2.8703 |
3.5615 |
2.7719 |
3.4867 |
2.7876 |
1.0945 |
1.0938 |
1.0943 |
| H7 |
1.0858 |
2.1224 |
3.4923 |
2.7150 |
4.4597 |
4.4597 |
| 1.8468 |
3.6118 |
2.3620 |
3.4807 |
3.4807 |
5.4037 |
4.3090 |
4.8250 |
5.4037 |
4.3090 |
4.8250 |
| H8 |
1.0858 |
2.1211 |
2.7148 |
3.4842 |
3.8047 |
3.8047 |
1.8468 |
| 2.2856 |
3.6779 |
4.1449 |
4.1449 |
4.4878 |
3.6805 |
4.5416 |
4.4878 |
3.6805 |
4.5416 |
| H9 |
2.5262 |
2.1164 |
1.0969 |
3.4881 |
2.1396 |
2.1396 |
3.6118 |
2.2856 |
| 4.2699 |
3.8567 |
3.8567 |
2.4588 |
2.5024 |
3.0655 |
2.4588 |
2.5024 |
3.0655 |
| H10 |
2.5926 |
2.1559 |
3.5228 |
1.0925 |
4.1259 |
4.1259 |
2.3620 |
3.6779 |
4.2699 |
| 1.7681 |
1.7681 |
5.1824 |
4.2291 |
3.9187 |
5.1824 |
4.2291 |
3.9187 |
| H11 |
3.2106 |
2.1670 |
2.8926 |
1.0952 |
3.5615 |
2.8703 |
3.4807 |
4.1449 |
3.8567 |
1.7681 |
| 1.7589 |
4.4457 |
4.1112 |
3.1839 |
3.9053 |
3.0455 |
2.3585 |
| H12 |
3.2106 |
2.1670 |
2.8926 |
1.0952 |
2.8703 |
3.5615 |
3.4807 |
4.1449 |
3.8567 |
1.7681 |
1.7589 |
| 3.9053 |
3.0455 |
2.3585 |
4.4457 |
4.1112 |
3.1839 |
| H13 |
4.4218 |
3.4791 |
2.1757 |
4.1748 |
1.0945 |
2.7719 |
5.4037 |
4.4878 |
2.4588 |
5.1824 |
4.4457 |
3.9053 |
| 1.7720 |
1.7649 |
2.5661 |
3.7773 |
3.1287 |
| H14 |
3.4884 |
2.7586 |
2.1838 |
3.4336 |
1.0938 |
3.4867 |
4.3090 |
3.6805 |
2.5024 |
4.2291 |
4.1112 |
3.0455 |
1.7720 |
| 1.7712 |
3.7773 |
4.3366 |
3.7968 |
| H15 |
4.0572 |
2.8533 |
2.1884 |
2.9110 |
1.0943 |
2.7876 |
4.8250 |
4.5416 |
3.0655 |
3.9187 |
3.1839 |
2.3585 |
1.7649 |
1.7712 |
| 3.1287 |
3.7968 |
2.6008 |
| H16 |
4.4218 |
3.4791 |
2.1757 |
4.1748 |
2.7719 |
1.0945 |
5.4037 |
4.4878 |
2.4588 |
5.1824 |
3.9053 |
4.4457 |
2.5661 |
3.7773 |
3.1287 |
| 1.7720 |
1.7649 |
| H17 |
3.4884 |
2.7586 |
2.1838 |
3.4336 |
3.4867 |
1.0938 |
4.3090 |
3.6805 |
2.5024 |
4.2291 |
3.0455 |
4.1112 |
3.7773 |
4.3366 |
3.7968 |
1.7720 |
| 1.7712 |
| H18 |
4.0572 |
2.8533 |
2.1884 |
2.9110 |
2.7876 |
1.0943 |
4.8250 |
4.5416 |
3.0655 |
3.9187 |
2.3585 |
3.1839 |
3.1287 |
3.7968 |
2.6008 |
1.7649 |
1.7712 |
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Maximum atom distance is 5.4037Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.838 |
|
C1 |
C2 |
C4 |
121.044 |
|
C2 |
C3 |
C5 |
112.032 |
|
C2 |
C3 |
C6 |
112.032 |
|
C3 |
C2 |
C4 |
118.118 |
|
C5 |
C3 |
C6 |
110.633 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.805 |
|
C2 |
C1 |
H8 |
121.683 |
|
C2 |
C3 |
H9 |
106.889 |
|
C2 |
C4 |
H10 |
110.893 |
|
C2 |
C4 |
H11 |
111.615 |
|
C2 |
C4 |
H12 |
111.615 |
|
C3 |
C5 |
H13 |
110.423 |
|
C3 |
C5 |
H14 |
111.110 |
|
C3 |
C5 |
H15 |
111.447 |
|
C3 |
C6 |
H16 |
110.423 |
|
C3 |
C6 |
H17 |
111.110 |
|
C3 |
C6 |
H18 |
111.447 |
|
C5 |
C3 |
H9 |
107.485 |
|
C6 |
C3 |
H9 |
107.485 |
|
H7 |
C1 |
H8 |
116.512 |
|
H10 |
C4 |
H11 |
107.841 |
|
H10 |
C4 |
H12 |
107.841 |
|
H11 |
C4 |
H12 |
106.830 |
|
H13 |
C5 |
H14 |
108.150 |
|
H13 |
C5 |
H15 |
107.473 |
|
H14 |
C5 |
H15 |
108.095 |
|
H16 |
C6 |
H17 |
108.150 |
|
H16 |
C6 |
H18 |
107.473 |
|
H17 |
C6 |
H18 |
108.095 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.