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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
B3LYPultrafine/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9552 |
-1.8150 |
0.0000 |
|
-1.7541 |
-1.0630 |
0.0000 |
| C2 |
-0.0638 |
-0.8229 |
0.0000 |
|
-0.8175 |
-0.1133 |
0.0000 |
| C3 |
-0.5146 |
0.6318 |
0.0000 |
|
0.6617 |
-0.4755 |
0.0000 |
| C4 |
1.4198 |
-1.1055 |
0.0000 |
|
-1.1892 |
1.3505 |
0.0000 |
| C5 |
-0.0638 |
1.3818 |
1.2666 |
|
1.3832 |
0.0197 |
1.2666 |
| C6 |
-0.0638 |
1.3818 |
-1.2666 |
|
1.3832 |
0.0197 |
-1.2666 |
| H7 |
-0.6534 |
-2.8585 |
0.0000 |
|
-2.8138 |
-0.8247 |
0.0000 |
| H8 |
-2.0244 |
-1.6229 |
0.0000 |
|
-1.4978 |
-2.1186 |
0.0000 |
| H9 |
-1.6108 |
0.6216 |
0.0000 |
|
0.7177 |
-1.5704 |
0.0000 |
| H10 |
1.6169 |
-2.1792 |
0.0000 |
|
-2.2728 |
1.4825 |
0.0000 |
| H11 |
1.9132 |
-0.6768 |
-0.8783 |
|
-0.7910 |
1.8689 |
-0.8783 |
| H12 |
1.9132 |
-0.6768 |
0.8783 |
|
-0.7910 |
1.8689 |
0.8783 |
| H13 |
-0.4930 |
2.3879 |
1.2896 |
|
2.4133 |
-0.3480 |
1.2896 |
| H14 |
-0.3840 |
0.8598 |
2.1722 |
|
0.8814 |
-0.3315 |
2.1722 |
| H15 |
1.0237 |
1.4924 |
1.3085 |
|
1.4280 |
1.1119 |
1.3085 |
| H16 |
-0.4930 |
2.3879 |
-1.2896 |
|
2.4133 |
-0.3480 |
-1.2896 |
| H17 |
-0.3840 |
0.8598 |
-2.1722 |
|
0.8814 |
-0.3315 |
-2.1722 |
| H18 |
1.0237 |
1.4924 |
-1.3085 |
|
1.4280 |
1.1119 |
-1.3085 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3338 |
2.4861 |
2.4787 |
3.5523 |
3.5523 |
1.0862 |
1.0863 |
2.5233 |
2.5978 |
3.2085 |
3.2085 |
4.4205 |
3.4928 |
4.0703 |
4.4205 |
3.4928 |
4.0703 |
| C2 |
1.3338 |
|
1.5229 |
1.5103 |
2.5426 |
2.5426 |
2.1193 |
2.1175 |
2.1166 |
2.1598 |
2.1682 |
2.1682 |
3.4866 |
2.7663 |
2.8732 |
3.4866 |
2.7663 |
2.8732 |
| C3 |
2.4861 |
1.5229 |
| 2.6000 |
1.5395 |
1.5395 |
3.4930 |
2.7135 |
1.0963 |
3.5278 |
2.8945 |
2.8945 |
2.1789 |
2.1880 |
2.1952 |
2.1789 |
2.1880 |
2.1952 |
| C4 |
2.4787 |
1.5103 |
2.6000 |
| 3.1611 |
3.1611 |
2.7149 |
3.4828 |
3.4883 |
1.0916 |
1.0948 |
1.0948 |
4.1864 |
3.4402 |
2.9357 |
4.1864 |
3.4402 |
2.9357 |
| C5 |
3.5523 |
2.5426 |
1.5395 |
3.1611 |
| 2.5332 |
4.4645 |
3.8048 |
2.1391 |
4.1364 |
3.5703 |
2.8805 |
1.0941 |
1.0932 |
1.0939 |
2.7804 |
3.4929 |
2.7975 |
| C6 |
3.5523 |
2.5426 |
1.5395 |
3.1611 |
2.5332 |
| 4.4645 |
3.8048 |
2.1391 |
4.1364 |
2.8805 |
3.5703 |
2.7804 |
3.4929 |
2.7975 |
1.0941 |
1.0932 |
1.0939 |
| H7 |
1.0862 |
2.1193 |
3.4930 |
2.7149 |
4.4645 |
4.4645 |
| 1.8456 |
3.6094 |
2.3697 |
3.4812 |
3.4812 |
5.4049 |
4.3147 |
4.8430 |
5.4049 |
4.3147 |
4.8430 |
| H8 |
1.0863 |
2.1175 |
2.7135 |
3.4828 |
3.8048 |
3.8048 |
1.8456 |
| 2.2823 |
3.6835 |
4.1438 |
4.1438 |
4.4827 |
3.6842 |
4.5506 |
4.4827 |
3.6842 |
4.5506 |
| H9 |
2.5233 |
2.1166 |
1.0963 |
3.4883 |
2.1391 |
2.1391 |
3.6094 |
2.2823 |
| 4.2736 |
3.8570 |
3.8570 |
2.4561 |
2.5060 |
3.0677 |
2.4561 |
2.5060 |
3.0677 |
| H10 |
2.5978 |
2.1598 |
3.5278 |
1.0916 |
4.1364 |
4.1364 |
2.3697 |
3.6835 |
4.2736 |
| 1.7654 |
1.7654 |
5.1936 |
4.2377 |
3.9427 |
5.1936 |
4.2377 |
3.9427 |
| H11 |
3.2085 |
2.1682 |
2.8945 |
1.0948 |
3.5703 |
2.8805 |
3.4812 |
4.1438 |
3.8570 |
1.7654 |
| 1.7565 |
4.4589 |
4.1163 |
3.2060 |
3.9181 |
3.0517 |
2.3837 |
| H12 |
3.2085 |
2.1682 |
2.8945 |
1.0948 |
2.8805 |
3.5703 |
3.4812 |
4.1438 |
3.8570 |
1.7654 |
1.7565 |
| 3.9181 |
3.0517 |
2.3837 |
4.4589 |
4.1163 |
3.2060 |
| H13 |
4.4205 |
3.4866 |
2.1789 |
4.1864 |
1.0941 |
2.7804 |
5.4049 |
4.4827 |
2.4561 |
5.1936 |
4.4589 |
3.9181 |
| 1.7680 |
1.7614 |
2.5791 |
3.7856 |
3.1388 |
| H14 |
3.4928 |
2.7663 |
2.1880 |
3.4402 |
1.0932 |
3.4929 |
4.3147 |
3.6842 |
2.5060 |
4.2377 |
4.1163 |
3.0517 |
1.7680 |
| 1.7686 |
3.7856 |
4.3444 |
3.8075 |
| H15 |
4.0703 |
2.8732 |
2.1952 |
2.9357 |
1.0939 |
2.7975 |
4.8430 |
4.5506 |
3.0677 |
3.9427 |
3.2060 |
2.3837 |
1.7614 |
1.7686 |
| 3.1388 |
3.8075 |
2.6169 |
| H16 |
4.4205 |
3.4866 |
2.1789 |
4.1864 |
2.7804 |
1.0941 |
5.4049 |
4.4827 |
2.4561 |
5.1936 |
3.9181 |
4.4589 |
2.5791 |
3.7856 |
3.1388 |
| 1.7680 |
1.7614 |
| H17 |
3.4928 |
2.7663 |
2.1880 |
3.4402 |
3.4929 |
1.0932 |
4.3147 |
3.6842 |
2.5060 |
4.2377 |
3.0517 |
4.1163 |
3.7856 |
4.3444 |
3.8075 |
1.7680 |
| 1.7686 |
| H18 |
4.0703 |
2.8732 |
2.1952 |
2.9357 |
2.7975 |
1.0939 |
4.8430 |
4.5506 |
3.0677 |
3.9427 |
2.3837 |
3.2060 |
3.1388 |
3.8075 |
2.6169 |
1.7614 |
1.7686 |
|
Maximum atom distance is 5.4049Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.842 |
|
C1 |
C2 |
C4 |
121.151 |
|
C2 |
C3 |
C5 |
112.251 |
|
C2 |
C3 |
C6 |
112.251 |
|
C3 |
C2 |
C4 |
118.007 |
|
C5 |
C3 |
C6 |
110.719 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.929 |
|
C2 |
C1 |
H8 |
121.754 |
|
C2 |
C3 |
H9 |
106.689 |
|
C2 |
C4 |
H10 |
111.192 |
|
C2 |
C4 |
H11 |
111.679 |
|
C2 |
C4 |
H12 |
111.679 |
|
C3 |
C5 |
H13 |
110.512 |
|
C3 |
C5 |
H14 |
111.292 |
|
C3 |
C5 |
H15 |
111.830 |
|
C3 |
C6 |
H16 |
110.512 |
|
C3 |
C6 |
H17 |
111.292 |
|
C3 |
C6 |
H18 |
111.830 |
|
C5 |
C3 |
H9 |
107.297 |
|
C6 |
C3 |
H9 |
107.297 |
|
H7 |
C1 |
H8 |
116.317 |
|
H10 |
C4 |
H11 |
107.686 |
|
H10 |
C4 |
H12 |
107.686 |
|
H11 |
C4 |
H12 |
106.682 |
|
H13 |
C5 |
H14 |
107.865 |
|
H13 |
C5 |
H15 |
107.229 |
|
H14 |
C5 |
H15 |
107.929 |
|
H16 |
C6 |
H17 |
107.865 |
|
H16 |
C6 |
H18 |
107.229 |
|
H17 |
C6 |
H18 |
107.929 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.