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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9545 |
-1.8134 |
0.0000 |
|
-1.8640 |
-0.8515 |
0.0000 |
| C2 |
-0.0625 |
-0.8161 |
0.0000 |
|
-0.8183 |
-0.0167 |
0.0000 |
| C3 |
-0.5143 |
0.6302 |
0.0000 |
|
0.6004 |
-0.5488 |
0.0000 |
| C4 |
1.4149 |
-1.0928 |
0.0000 |
|
-1.0119 |
1.4739 |
0.0000 |
| C5 |
-0.0625 |
1.3733 |
1.2610 |
|
1.3676 |
-0.1393 |
1.2610 |
| C6 |
-0.0625 |
1.3733 |
-1.2610 |
|
1.3676 |
-0.1393 |
-1.2610 |
| H7 |
-0.6441 |
-2.8582 |
0.0000 |
|
-2.8898 |
-0.4830 |
0.0000 |
| H8 |
-2.0268 |
-1.6172 |
0.0000 |
|
-1.7282 |
-1.9331 |
0.0000 |
| H9 |
-1.6140 |
0.6153 |
0.0000 |
|
0.5240 |
-1.6459 |
0.0000 |
| H10 |
1.6121 |
-2.1702 |
0.0000 |
|
-2.0765 |
1.7311 |
0.0000 |
| H11 |
1.9052 |
-0.6586 |
-0.8823 |
|
-0.5509 |
1.9391 |
-0.8823 |
| H12 |
1.9052 |
-0.6586 |
0.8823 |
|
-0.5509 |
1.9391 |
0.8823 |
| H13 |
-0.4907 |
2.3837 |
1.2830 |
|
2.3525 |
-0.6235 |
1.2830 |
| H14 |
-0.3837 |
0.8475 |
2.1685 |
|
0.8247 |
-0.4306 |
2.1685 |
| H15 |
1.0297 |
1.4794 |
1.2958 |
|
1.5347 |
0.9452 |
1.2958 |
| H16 |
-0.4907 |
2.3837 |
-1.2830 |
|
2.3525 |
-0.6235 |
-1.2830 |
| H17 |
-0.3837 |
0.8475 |
-2.1685 |
|
0.8247 |
-0.4306 |
-2.1685 |
| H18 |
1.0297 |
1.4794 |
-1.2958 |
|
1.5347 |
0.9452 |
-1.2958 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3381 |
2.4829 |
2.4766 |
3.5413 |
3.5413 |
1.0899 |
1.0901 |
2.5167 |
2.5913 |
3.2078 |
3.2078 |
4.4133 |
3.4798 |
4.0569 |
4.4133 |
3.4798 |
4.0569 |
| C2 |
1.3381 |
|
1.5152 |
1.5030 |
2.5266 |
2.5266 |
2.1233 |
2.1214 |
2.1110 |
2.1535 |
2.1622 |
2.1622 |
3.4740 |
2.7520 |
2.8533 |
3.4740 |
2.7520 |
2.8533 |
| C3 |
2.4829 |
1.5152 |
| 2.5866 |
1.5318 |
1.5318 |
3.4908 |
2.7090 |
1.0998 |
3.5162 |
2.8798 |
2.8798 |
2.1730 |
2.1833 |
2.1873 |
2.1730 |
2.1833 |
2.1873 |
| C4 |
2.4766 |
1.5030 |
2.5866 |
| 3.1392 |
3.1392 |
2.7121 |
3.4814 |
3.4773 |
1.0953 |
1.0988 |
1.0988 |
4.1670 |
3.4209 |
2.9058 |
4.1670 |
3.4209 |
2.9058 |
| C5 |
3.5413 |
2.5266 |
1.5318 |
3.1392 |
| 2.5220 |
4.4535 |
3.7937 |
2.1382 |
4.1171 |
3.5488 |
2.8537 |
1.0977 |
1.0969 |
1.0979 |
2.7707 |
3.4844 |
2.7823 |
| C6 |
3.5413 |
2.5266 |
1.5318 |
3.1392 |
2.5220 |
| 4.4535 |
3.7937 |
2.1382 |
4.1171 |
2.8537 |
3.5488 |
2.7707 |
3.4844 |
2.7823 |
1.0977 |
1.0969 |
1.0979 |
| H7 |
1.0899 |
2.1233 |
3.4908 |
2.7121 |
4.4535 |
4.4535 |
| 1.8579 |
3.6064 |
2.3587 |
3.4807 |
3.4807 |
5.3988 |
4.3014 |
4.8265 |
5.3988 |
4.3014 |
4.8265 |
| H8 |
1.0901 |
2.1214 |
2.7090 |
3.4814 |
3.7937 |
3.7937 |
1.8579 |
| 2.2704 |
3.6807 |
4.1423 |
4.1423 |
4.4737 |
3.6711 |
4.5399 |
4.4737 |
3.6711 |
4.5399 |
| H9 |
2.5167 |
2.1110 |
1.0998 |
3.4773 |
2.1382 |
2.1382 |
3.6064 |
2.2704 |
| 4.2622 |
3.8452 |
3.8452 |
2.4566 |
2.5040 |
3.0683 |
2.4566 |
2.5040 |
3.0683 |
| H10 |
2.5913 |
2.1535 |
3.5162 |
1.0953 |
4.1171 |
4.1171 |
2.3587 |
3.6807 |
4.2622 |
| 1.7746 |
1.7746 |
5.1775 |
4.2181 |
3.9164 |
5.1775 |
4.2181 |
3.9164 |
| H11 |
3.2078 |
2.1622 |
2.8798 |
1.0988 |
3.5488 |
2.8537 |
3.4807 |
4.1423 |
3.8452 |
1.7746 |
| 1.7645 |
4.4368 |
4.1006 |
3.1751 |
3.8932 |
3.0269 |
2.3470 |
| H12 |
3.2078 |
2.1622 |
2.8798 |
1.0988 |
2.8537 |
3.5488 |
3.4807 |
4.1423 |
3.8452 |
1.7746 |
1.7645 |
| 3.8932 |
3.0269 |
2.3470 |
4.4368 |
4.1006 |
3.1751 |
| H13 |
4.4133 |
3.4740 |
2.1730 |
4.1670 |
1.0977 |
2.7707 |
5.3988 |
4.4737 |
2.4566 |
5.1775 |
4.4368 |
3.8932 |
| 1.7764 |
1.7691 |
2.5661 |
3.7795 |
3.1273 |
| H14 |
3.4798 |
2.7520 |
2.1833 |
3.4209 |
1.0969 |
3.4844 |
4.3014 |
3.6711 |
2.5040 |
4.2181 |
4.1006 |
3.0269 |
1.7764 |
| 1.7773 |
3.7795 |
4.3370 |
3.7945 |
| H15 |
4.0569 |
2.8533 |
2.1873 |
2.9058 |
1.0979 |
2.7823 |
4.8265 |
4.5399 |
3.0683 |
3.9164 |
3.1751 |
2.3470 |
1.7691 |
1.7773 |
| 3.1273 |
3.7945 |
2.5916 |
| H16 |
4.4133 |
3.4740 |
2.1730 |
4.1670 |
2.7707 |
1.0977 |
5.3988 |
4.4737 |
2.4566 |
5.1775 |
3.8932 |
4.4368 |
2.5661 |
3.7795 |
3.1273 |
| 1.7764 |
1.7691 |
| H17 |
3.4798 |
2.7520 |
2.1833 |
3.4209 |
3.4844 |
1.0969 |
4.3014 |
3.6711 |
2.5040 |
4.2181 |
3.0269 |
4.1006 |
3.7795 |
4.3370 |
3.7945 |
1.7764 |
| 1.7773 |
| H18 |
4.0569 |
2.8533 |
2.1873 |
2.9058 |
2.7823 |
1.0979 |
4.8265 |
4.5399 |
3.0683 |
3.9164 |
2.3470 |
3.1751 |
3.1273 |
3.7945 |
2.5916 |
1.7691 |
1.7773 |
|
Maximum atom distance is 5.3988Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.839 |
|
C1 |
C2 |
C4 |
121.203 |
|
C2 |
C3 |
C5 |
112.031 |
|
C2 |
C3 |
C6 |
112.031 |
|
C3 |
C2 |
C4 |
117.958 |
|
C5 |
C3 |
C6 |
110.813 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.638 |
|
C2 |
C1 |
H8 |
121.445 |
|
C2 |
C3 |
H9 |
106.576 |
|
C2 |
C4 |
H10 |
110.982 |
|
C2 |
C4 |
H11 |
111.460 |
|
C2 |
C4 |
H12 |
111.460 |
|
C3 |
C5 |
H13 |
110.366 |
|
C3 |
C5 |
H14 |
111.232 |
|
C3 |
C5 |
H15 |
111.493 |
|
C3 |
C6 |
H16 |
110.366 |
|
C3 |
C6 |
H17 |
111.232 |
|
C3 |
C6 |
H18 |
111.493 |
|
C5 |
C3 |
H9 |
107.546 |
|
C6 |
C3 |
H9 |
107.546 |
|
H7 |
C1 |
H8 |
116.916 |
|
H10 |
C4 |
H11 |
107.962 |
|
H10 |
C4 |
H12 |
107.962 |
|
H11 |
C4 |
H12 |
106.820 |
|
H13 |
C5 |
H14 |
108.080 |
|
H13 |
C5 |
H15 |
107.370 |
|
H14 |
C5 |
H15 |
108.147 |
|
H16 |
C6 |
H17 |
108.080 |
|
H16 |
C6 |
H18 |
107.370 |
|
H17 |
C6 |
H18 |
108.147 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.