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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
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.7581 |
-1.0630 |
0.0000 |
|
-0.1410 |
-2.0496 |
0.0000 |
| C2 |
-0.4752 |
-0.6635 |
0.0000 |
|
-0.3726 |
-0.7261 |
0.0000 |
| C3 |
-0.1228 |
0.8092 |
0.0000 |
|
0.7757 |
0.2609 |
0.0000 |
| C4 |
0.6562 |
-1.6613 |
0.0000 |
|
-1.7775 |
-0.1764 |
0.0000 |
| C5 |
0.6562 |
1.2055 |
1.2611 |
|
0.7718 |
1.1349 |
1.2611 |
| C6 |
0.6562 |
1.2055 |
-1.2611 |
|
0.7718 |
1.1349 |
-1.2611 |
| H7 |
-2.0238 |
-2.1163 |
0.0000 |
|
-0.9562 |
-2.7677 |
0.0000 |
| H8 |
-2.5696 |
-0.3408 |
0.0000 |
|
0.8723 |
-2.4409 |
0.0000 |
| H9 |
-1.0694 |
1.3653 |
0.0000 |
|
1.7033 |
-0.3264 |
0.0000 |
| H10 |
0.2689 |
-2.6835 |
0.0000 |
|
-2.5093 |
-0.9884 |
0.0000 |
| H11 |
1.2937 |
-1.5385 |
-0.8820 |
|
-1.9599 |
0.4467 |
-0.8820 |
| H12 |
1.2937 |
-1.5385 |
0.8820 |
|
-1.9599 |
0.4467 |
0.8820 |
| H13 |
0.8066 |
2.2899 |
1.2907 |
|
1.6673 |
1.7648 |
1.2907 |
| H14 |
0.1158 |
0.9065 |
2.1645 |
|
0.7532 |
0.5177 |
2.1645 |
| H15 |
1.6434 |
0.7326 |
1.2777 |
|
-0.1003 |
1.7965 |
1.2777 |
| H16 |
0.8066 |
2.2899 |
-1.2907 |
|
1.6673 |
1.7648 |
-1.2907 |
| H17 |
0.1158 |
0.9065 |
-2.1645 |
|
0.7532 |
0.5177 |
-2.1645 |
| H18 |
1.6434 |
0.7326 |
-1.2777 |
|
-0.1003 |
1.7965 |
-1.2777 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3436 |
2.4857 |
2.4873 |
3.5447 |
3.5447 |
1.0864 |
1.0863 |
2.5241 |
2.5952 |
3.2121 |
3.2121 |
4.4142 |
3.4750 |
4.0530 |
4.4142 |
3.4750 |
4.0530 |
| C2 |
1.3436 |
|
1.5142 |
1.5086 |
2.5226 |
2.5226 |
2.1234 |
2.1191 |
2.1140 |
2.1528 |
2.1617 |
2.1617 |
3.4687 |
2.7385 |
2.8408 |
3.4687 |
2.7385 |
2.8408 |
| C3 |
2.4857 |
1.5142 |
| 2.5904 |
1.5344 |
1.5344 |
3.4888 |
2.7036 |
1.0979 |
3.5146 |
2.8803 |
2.8803 |
2.1731 |
2.1798 |
2.1813 |
2.1731 |
2.1798 |
2.1813 |
| C4 |
2.4873 |
1.5086 |
2.5904 |
| 3.1319 |
3.1319 |
2.7183 |
3.4856 |
3.4840 |
1.0931 |
1.0952 |
1.0952 |
4.1594 |
3.4016 |
2.8875 |
4.1594 |
3.4016 |
2.8875 |
| C5 |
3.5447 |
2.5226 |
1.5344 |
3.1319 |
| 2.5221 |
4.4505 |
3.7931 |
2.1433 |
4.1067 |
3.5396 |
2.8425 |
1.0952 |
1.0944 |
1.0948 |
2.7767 |
3.4808 |
2.7647 |
| C6 |
3.5447 |
2.5226 |
1.5344 |
3.1319 |
2.5221 |
| 4.4505 |
3.7931 |
2.1433 |
4.1067 |
2.8425 |
3.5396 |
2.7767 |
3.4808 |
2.7647 |
1.0952 |
1.0944 |
1.0948 |
| H7 |
1.0864 |
2.1234 |
3.4888 |
2.7183 |
4.4505 |
4.4505 |
| 1.8575 |
3.6101 |
2.3618 |
3.4810 |
3.4810 |
5.3937 |
4.2896 |
4.8163 |
5.3937 |
4.2896 |
4.8163 |
| H8 |
1.0863 |
2.1191 |
2.7036 |
3.4856 |
3.7931 |
3.7931 |
1.8575 |
| 2.2719 |
3.6805 |
4.1398 |
4.1398 |
4.4706 |
3.6678 |
4.5315 |
4.4706 |
3.6678 |
4.5315 |
| H9 |
2.5241 |
2.1140 |
1.0979 |
3.4840 |
2.1433 |
2.1433 |
3.6101 |
2.2719 |
| 4.2643 |
3.8464 |
3.8464 |
2.4577 |
2.5101 |
3.0647 |
2.4577 |
2.5101 |
3.0647 |
| H10 |
2.5952 |
2.1528 |
3.5146 |
1.0931 |
4.1067 |
4.1067 |
2.3618 |
3.6805 |
4.2643 |
| 1.7718 |
1.7718 |
5.1663 |
4.1949 |
3.8976 |
5.1663 |
4.1949 |
3.8976 |
| H11 |
3.2121 |
2.1617 |
2.8803 |
1.0952 |
3.5396 |
2.8425 |
3.4810 |
4.1398 |
3.8464 |
1.7718 |
| 1.7640 |
4.4288 |
4.0801 |
3.1535 |
3.8808 |
3.0018 |
2.3316 |
| H12 |
3.2121 |
2.1617 |
2.8803 |
1.0952 |
2.8425 |
3.5396 |
3.4810 |
4.1398 |
3.8464 |
1.7718 |
1.7640 |
| 3.8808 |
3.0018 |
2.3316 |
4.4288 |
4.0801 |
3.1535 |
| H13 |
4.4142 |
3.4687 |
2.1731 |
4.1594 |
1.0952 |
2.7767 |
5.3937 |
4.4706 |
2.4577 |
5.1663 |
4.4288 |
3.8808 |
| 1.7761 |
1.7680 |
2.5815 |
3.7855 |
3.1181 |
| H14 |
3.4750 |
2.7385 |
2.1798 |
3.4016 |
1.0944 |
3.4808 |
4.2896 |
3.6678 |
2.5101 |
4.1949 |
4.0801 |
3.0018 |
1.7761 |
| 1.7749 |
3.7855 |
4.3290 |
3.7700 |
| H15 |
4.0530 |
2.8408 |
2.1813 |
2.8875 |
1.0948 |
2.7647 |
4.8163 |
4.5315 |
3.0647 |
3.8976 |
3.1535 |
2.3316 |
1.7680 |
1.7749 |
| 3.1181 |
3.7700 |
2.5555 |
| H16 |
4.4142 |
3.4687 |
2.1731 |
4.1594 |
2.7767 |
1.0952 |
5.3937 |
4.4706 |
2.4577 |
5.1663 |
3.8808 |
4.4288 |
2.5815 |
3.7855 |
3.1181 |
| 1.7761 |
1.7680 |
| H17 |
3.4750 |
2.7385 |
2.1798 |
3.4016 |
3.4808 |
1.0944 |
4.2896 |
3.6678 |
2.5101 |
4.1949 |
3.0018 |
4.0801 |
3.7855 |
4.3290 |
3.7700 |
1.7761 |
| 1.7749 |
| H18 |
4.0530 |
2.8408 |
2.1813 |
2.8875 |
2.7647 |
1.0948 |
4.8163 |
4.5315 |
3.0647 |
3.8976 |
2.3316 |
3.1535 |
3.1181 |
3.7700 |
2.5555 |
1.7680 |
1.7749 |
|
Maximum atom distance is 5.3937Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.754 |
|
C1 |
C2 |
C4 |
121.293 |
|
C2 |
C3 |
C5 |
111.677 |
|
C2 |
C3 |
C6 |
111.677 |
|
C3 |
C2 |
C4 |
117.953 |
|
C5 |
C3 |
C6 |
110.547 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.451 |
|
C2 |
C1 |
H8 |
121.040 |
|
C2 |
C3 |
H9 |
106.980 |
|
C2 |
C4 |
H10 |
110.661 |
|
C2 |
C4 |
H11 |
111.248 |
|
C2 |
C4 |
H12 |
111.248 |
|
C3 |
C5 |
H13 |
110.352 |
|
C3 |
C5 |
H14 |
110.930 |
|
C3 |
C5 |
H15 |
111.025 |
|
C3 |
C6 |
H16 |
110.352 |
|
C3 |
C6 |
H17 |
110.930 |
|
C3 |
C6 |
H18 |
111.025 |
|
C5 |
C3 |
H9 |
107.872 |
|
C6 |
C3 |
H9 |
107.872 |
|
H7 |
C1 |
H8 |
117.508 |
|
H10 |
C4 |
H11 |
108.126 |
|
H10 |
C4 |
H12 |
108.126 |
|
H11 |
C4 |
H12 |
107.285 |
|
H13 |
C5 |
H14 |
108.417 |
|
H13 |
C5 |
H15 |
107.665 |
|
H14 |
C5 |
H15 |
108.343 |
|
H16 |
C6 |
H17 |
108.417 |
|
H16 |
C6 |
H18 |
107.665 |
|
H17 |
C6 |
H18 |
108.343 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.