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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 |
-0.9545 |
-1.8145 |
0.0000 |
|
-1.1480 |
-1.6988 |
0.0000 |
| C2 |
-0.0631 |
-0.8185 |
0.0000 |
|
-0.6915 |
-0.4425 |
0.0000 |
| C3 |
-0.5155 |
0.6315 |
0.0000 |
|
0.8001 |
-0.1558 |
0.0000 |
| C4 |
1.4166 |
-1.0997 |
0.0000 |
|
-1.6386 |
0.7287 |
0.0000 |
| C5 |
-0.0631 |
1.3778 |
1.2632 |
|
1.2440 |
0.5955 |
1.2632 |
| C6 |
-0.0631 |
1.3778 |
-1.2632 |
|
1.2440 |
0.5955 |
-1.2632 |
| H7 |
-0.6471 |
-2.8574 |
0.0000 |
|
-2.2123 |
-1.9207 |
0.0000 |
| H8 |
-2.0247 |
-1.6222 |
0.0000 |
|
-0.4727 |
-2.5510 |
0.0000 |
| H9 |
-1.6135 |
0.6193 |
0.0000 |
|
1.3084 |
-1.1293 |
0.0000 |
| H10 |
1.6129 |
-2.1749 |
0.0000 |
|
-2.6790 |
0.3935 |
0.0000 |
| H11 |
1.9102 |
-0.6692 |
-0.8794 |
|
-1.4925 |
1.3671 |
-0.8794 |
| H12 |
1.9102 |
-0.6692 |
0.8794 |
|
-1.4925 |
1.3671 |
0.8794 |
| H13 |
-0.4859 |
2.3880 |
1.2837 |
|
2.3341 |
0.7004 |
1.2837 |
| H14 |
-0.3867 |
0.8562 |
2.1694 |
|
0.9373 |
0.0639 |
2.1694 |
| H15 |
1.0269 |
1.4798 |
1.3023 |
|
0.8187 |
1.6044 |
1.3023 |
| H16 |
-0.4859 |
2.3880 |
-1.2837 |
|
2.3341 |
0.7004 |
-1.2837 |
| H17 |
-0.3867 |
0.8562 |
-2.1694 |
|
0.9373 |
0.0639 |
-2.1694 |
| H18 |
1.0269 |
1.4798 |
-1.3023 |
|
0.8187 |
1.6044 |
-1.3023 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3367 |
2.4851 |
2.4766 |
3.5470 |
3.5470 |
1.0872 |
1.0873 |
2.5215 |
2.5926 |
3.2081 |
3.2081 |
4.4191 |
3.4873 |
4.0589 |
4.4191 |
3.4873 |
4.0589 |
| C2 |
1.3367 |
|
1.5189 |
1.5062 |
2.5336 |
2.5336 |
2.1209 |
2.1198 |
2.1145 |
2.1561 |
2.1655 |
2.1655 |
3.4797 |
2.7596 |
2.8577 |
3.4797 |
2.7596 |
2.8577 |
| C3 |
2.4851 |
1.5189 |
| 2.5942 |
1.5353 |
1.5353 |
3.4914 |
2.7123 |
1.0981 |
3.5222 |
2.8894 |
2.8894 |
2.1758 |
2.1848 |
2.1896 |
2.1758 |
2.1848 |
2.1896 |
| C4 |
2.4766 |
1.5062 |
2.5942 |
| 3.1501 |
3.1501 |
2.7108 |
3.4807 |
3.4838 |
1.0930 |
1.0965 |
1.0965 |
4.1751 |
3.4327 |
2.9157 |
4.1751 |
3.4327 |
2.9157 |
| C5 |
3.5470 |
2.5336 |
1.5353 |
3.1501 |
| 2.5263 |
4.4579 |
3.8004 |
2.1388 |
4.1263 |
3.5601 |
2.8690 |
1.0953 |
1.0945 |
1.0955 |
2.7723 |
3.4869 |
2.7893 |
| C6 |
3.5470 |
2.5336 |
1.5353 |
3.1501 |
2.5263 |
| 4.4579 |
3.8004 |
2.1388 |
4.1263 |
2.8690 |
3.5601 |
2.7723 |
3.4869 |
2.7893 |
1.0953 |
1.0945 |
1.0955 |
| H7 |
1.0872 |
2.1209 |
3.4914 |
2.7108 |
4.4579 |
4.4579 |
| 1.8503 |
3.6085 |
2.3608 |
3.4787 |
3.4787 |
5.4026 |
4.3087 |
4.8280 |
5.4026 |
4.3087 |
4.8280 |
| H8 |
1.0873 |
2.1198 |
2.7123 |
3.4807 |
3.8004 |
3.8004 |
1.8503 |
| 2.2789 |
3.6793 |
4.1430 |
4.1430 |
4.4830 |
3.6785 |
4.5421 |
4.4830 |
3.6785 |
4.5421 |
| H9 |
2.5215 |
2.1145 |
1.0981 |
3.4838 |
2.1388 |
2.1388 |
3.6085 |
2.2789 |
| 4.2682 |
3.8536 |
3.8536 |
2.4592 |
2.5035 |
3.0673 |
2.4592 |
2.5035 |
3.0673 |
| H10 |
2.5926 |
2.1561 |
3.5222 |
1.0930 |
4.1263 |
4.1263 |
2.3608 |
3.6793 |
4.2682 |
| 1.7689 |
1.7689 |
5.1839 |
4.2299 |
3.9238 |
5.1839 |
4.2299 |
3.9238 |
| H11 |
3.2081 |
2.1655 |
2.8894 |
1.0965 |
3.5601 |
2.8690 |
3.4787 |
4.1430 |
3.8536 |
1.7689 |
| 1.7589 |
4.4459 |
4.1107 |
3.1871 |
3.9052 |
3.0441 |
2.3615 |
| H12 |
3.2081 |
2.1655 |
2.8894 |
1.0965 |
2.8690 |
3.5601 |
3.4787 |
4.1430 |
3.8536 |
1.7689 |
1.7589 |
| 3.9052 |
3.0441 |
2.3615 |
4.4459 |
4.1107 |
3.1871 |
| H13 |
4.4191 |
3.4797 |
2.1758 |
4.1751 |
1.0953 |
2.7723 |
5.4026 |
4.4830 |
2.4592 |
5.1839 |
4.4459 |
3.9052 |
| 1.7721 |
1.7646 |
2.5674 |
3.7788 |
3.1306 |
| H14 |
3.4873 |
2.7596 |
2.1848 |
3.4327 |
1.0945 |
3.4869 |
4.3087 |
3.6785 |
2.5035 |
4.2299 |
4.1107 |
3.0441 |
1.7721 |
| 1.7717 |
3.7788 |
4.3387 |
3.7999 |
| H15 |
4.0589 |
2.8577 |
2.1896 |
2.9157 |
1.0955 |
2.7893 |
4.8280 |
4.5421 |
3.0673 |
3.9238 |
3.1871 |
2.3615 |
1.7646 |
1.7717 |
| 3.1306 |
3.7999 |
2.6045 |
| H16 |
4.4191 |
3.4797 |
2.1758 |
4.1751 |
2.7723 |
1.0953 |
5.4026 |
4.4830 |
2.4592 |
5.1839 |
3.9052 |
4.4459 |
2.5674 |
3.7788 |
3.1306 |
| 1.7721 |
1.7646 |
| H17 |
3.4873 |
2.7596 |
2.1848 |
3.4327 |
3.4869 |
1.0945 |
4.3087 |
3.6785 |
2.5035 |
4.2299 |
3.0441 |
4.1107 |
3.7788 |
4.3387 |
3.7999 |
1.7721 |
| 1.7717 |
| H18 |
4.0589 |
2.8577 |
2.1896 |
2.9157 |
2.7893 |
1.0955 |
4.8280 |
4.5421 |
3.0673 |
3.9238 |
2.3615 |
3.1871 |
3.1306 |
3.7999 |
2.6045 |
1.7646 |
1.7717 |
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Maximum atom distance is 5.4026Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.846 |
|
C1 |
C2 |
C4 |
121.069 |
|
C2 |
C3 |
C5 |
112.104 |
|
C2 |
C3 |
C6 |
112.104 |
|
C3 |
C2 |
C4 |
118.084 |
|
C5 |
C3 |
C6 |
110.721 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.744 |
|
C2 |
C1 |
H8 |
121.638 |
|
C2 |
C3 |
H9 |
106.692 |
|
C2 |
C4 |
H10 |
111.103 |
|
C2 |
C4 |
H11 |
111.647 |
|
C2 |
C4 |
H12 |
111.647 |
|
C3 |
C5 |
H13 |
110.488 |
|
C3 |
C5 |
H14 |
111.252 |
|
C3 |
C5 |
H15 |
111.580 |
|
C3 |
C6 |
H16 |
110.488 |
|
C3 |
C6 |
H17 |
111.252 |
|
C3 |
C6 |
H18 |
111.580 |
|
C5 |
C3 |
H9 |
107.457 |
|
C6 |
C3 |
H9 |
107.457 |
|
H7 |
C1 |
H8 |
116.618 |
|
H10 |
C4 |
H11 |
107.783 |
|
H10 |
C4 |
H12 |
107.783 |
|
H11 |
C4 |
H12 |
106.651 |
|
H13 |
C5 |
H14 |
108.050 |
|
H13 |
C5 |
H15 |
107.310 |
|
H14 |
C5 |
H15 |
107.997 |
|
H16 |
C6 |
H17 |
108.050 |
|
H16 |
C6 |
H18 |
107.310 |
|
H17 |
C6 |
H18 |
107.997 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.