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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
MP4=FULL/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.7759 |
-1.0782 |
0.0000 |
|
-1.7889 |
-1.0565 |
0.0000 |
| C2 |
-0.4898 |
-0.6704 |
0.0000 |
|
-0.8223 |
-0.1153 |
0.0000 |
| C3 |
-0.1278 |
0.8231 |
0.0000 |
|
0.6652 |
-0.5012 |
0.0000 |
| C4 |
0.6681 |
-1.6762 |
0.0000 |
|
-1.1622 |
1.3803 |
0.0000 |
| C5 |
0.6681 |
1.2181 |
1.2806 |
|
1.3892 |
0.0139 |
1.2806 |
| C6 |
0.6681 |
1.2181 |
-1.2806 |
|
1.3892 |
0.0139 |
-1.2806 |
| H7 |
-2.0470 |
-2.1354 |
0.0000 |
|
-2.8489 |
-0.7964 |
0.0000 |
| H8 |
-2.6042 |
-0.3675 |
0.0000 |
|
-1.5534 |
-2.1223 |
0.0000 |
| H9 |
-1.0765 |
1.3873 |
0.0000 |
|
0.7147 |
-1.6040 |
0.0000 |
| H10 |
0.2770 |
-2.7038 |
0.0000 |
|
-2.2527 |
1.5206 |
0.0000 |
| H11 |
1.3016 |
-1.5467 |
-0.8904 |
|
-0.7490 |
1.8776 |
-0.8904 |
| H12 |
1.3016 |
-1.5467 |
0.8904 |
|
-0.7490 |
1.8776 |
0.8904 |
| H13 |
0.8413 |
2.3047 |
1.2964 |
|
2.4289 |
-0.3464 |
1.2964 |
| H14 |
0.1059 |
0.9364 |
2.1827 |
|
0.8755 |
-0.3487 |
2.1827 |
| H15 |
1.6441 |
0.7119 |
1.2979 |
|
1.4038 |
1.1133 |
1.2979 |
| H16 |
0.8413 |
2.3047 |
-1.2964 |
|
2.4289 |
-0.3464 |
-1.2964 |
| H17 |
0.1059 |
0.9364 |
-2.1827 |
|
0.8755 |
-0.3487 |
-2.1827 |
| H18 |
1.6441 |
0.7119 |
-1.2979 |
|
1.4038 |
1.1133 |
-1.2979 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3492 |
2.5162 |
2.5161 |
3.5898 |
3.5898 |
1.0914 |
1.0915 |
2.5628 |
2.6185 |
3.2378 |
3.2378 |
4.4693 |
3.5162 |
4.0726 |
4.4693 |
3.5162 |
4.0726 |
| C2 |
1.3492 |
|
1.5367 |
1.5338 |
2.5587 |
2.5587 |
2.1380 |
2.1360 |
2.1397 |
2.1731 |
2.1840 |
2.1840 |
3.5077 |
2.7750 |
2.8547 |
3.5077 |
2.7750 |
2.8547 |
| C3 |
2.5162 |
1.5367 |
| 2.6229 |
1.5587 |
1.5587 |
3.5265 |
2.7478 |
1.1038 |
3.5500 |
2.9072 |
2.9072 |
2.1943 |
2.1980 |
2.1992 |
2.1943 |
2.1980 |
2.1992 |
| C4 |
2.5161 |
1.5338 |
2.6229 |
| 3.1649 |
3.1649 |
2.7537 |
3.5244 |
3.5254 |
1.0995 |
1.1003 |
1.1003 |
4.1903 |
3.4504 |
2.8879 |
4.1903 |
3.4504 |
2.8879 |
| C5 |
3.5898 |
2.5587 |
1.5587 |
3.1649 |
| 2.5611 |
4.5009 |
3.8552 |
2.1708 |
4.1441 |
3.5719 |
2.8631 |
1.1005 |
1.0996 |
1.0995 |
2.8020 |
3.5199 |
2.8031 |
| C6 |
3.5898 |
2.5587 |
1.5587 |
3.1649 |
2.5611 |
| 4.5009 |
3.8552 |
2.1708 |
4.1441 |
2.8631 |
3.5719 |
2.8020 |
3.5199 |
2.8031 |
1.1005 |
1.0996 |
1.0995 |
| H7 |
1.0914 |
2.1380 |
3.5265 |
2.7537 |
4.5009 |
4.5009 |
| 1.8537 |
3.6539 |
2.3925 |
3.5146 |
3.5146 |
5.4532 |
4.3399 |
4.8390 |
5.4532 |
4.3399 |
4.8390 |
| H8 |
1.0915 |
2.1360 |
2.7478 |
3.5244 |
3.8552 |
3.8552 |
1.8537 |
| 2.3266 |
3.7094 |
4.1760 |
4.1760 |
4.5490 |
3.7160 |
4.5715 |
4.5490 |
3.7160 |
4.5715 |
| H9 |
2.5628 |
2.1397 |
1.1038 |
3.5254 |
2.1708 |
2.1708 |
3.6539 |
2.3266 |
| 4.3091 |
3.8802 |
3.8802 |
2.4901 |
2.5230 |
3.0891 |
2.4901 |
2.5230 |
3.0891 |
| H10 |
2.6185 |
2.1731 |
3.5500 |
1.0995 |
4.1441 |
4.1441 |
2.3925 |
3.7094 |
4.3091 |
| 1.7836 |
1.7836 |
5.2043 |
4.2478 |
3.9014 |
5.2043 |
4.2478 |
3.9014 |
| H11 |
3.2378 |
2.1840 |
2.9072 |
1.1003 |
3.5719 |
2.8631 |
3.5146 |
4.1760 |
3.8802 |
1.7836 |
| 1.7807 |
4.4528 |
4.1278 |
3.1634 |
3.9000 |
3.0439 |
2.3205 |
| H12 |
3.2378 |
2.1840 |
2.9072 |
1.1003 |
2.8631 |
3.5719 |
3.5146 |
4.1760 |
3.8802 |
1.7836 |
1.7807 |
| 3.9000 |
3.0439 |
2.3205 |
4.4528 |
4.1278 |
3.1634 |
| H13 |
4.4693 |
3.5077 |
2.1943 |
4.1903 |
1.1005 |
2.8020 |
5.4532 |
4.5490 |
2.4901 |
5.2043 |
4.4528 |
3.9000 |
| 1.7885 |
1.7837 |
2.5928 |
3.8101 |
3.1483 |
| H14 |
3.5162 |
2.7750 |
2.1980 |
3.4504 |
1.0996 |
3.5199 |
4.3399 |
3.7160 |
2.5230 |
4.2478 |
4.1278 |
3.0439 |
1.7885 |
| 1.7886 |
3.8101 |
4.3653 |
3.8119 |
| H15 |
4.0726 |
2.8547 |
2.1992 |
2.8879 |
1.0995 |
2.8031 |
4.8390 |
4.5715 |
3.0891 |
3.9014 |
3.1634 |
2.3205 |
1.7837 |
1.7886 |
| 3.1483 |
3.8119 |
2.5959 |
| H16 |
4.4693 |
3.5077 |
2.1943 |
4.1903 |
2.8020 |
1.1005 |
5.4532 |
4.5490 |
2.4901 |
5.2043 |
3.9000 |
4.4528 |
2.5928 |
3.8101 |
3.1483 |
| 1.7885 |
1.7837 |
| H17 |
3.5162 |
2.7750 |
2.1980 |
3.4504 |
3.5199 |
1.0996 |
4.3399 |
3.7160 |
2.5230 |
4.2478 |
3.0439 |
4.1278 |
3.8101 |
4.3653 |
3.8119 |
1.7885 |
| 1.7886 |
| H18 |
4.0726 |
2.8547 |
2.1992 |
2.8879 |
2.8031 |
1.0995 |
4.8390 |
4.5715 |
3.0891 |
3.9014 |
2.3205 |
3.1634 |
3.1483 |
3.8119 |
2.5959 |
1.7837 |
1.7886 |
|
Maximum atom distance is 5.4532Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.219 |
|
C1 |
C2 |
C4 |
121.431 |
|
C2 |
C3 |
C5 |
111.506 |
|
C2 |
C3 |
C6 |
111.506 |
|
C3 |
C2 |
C4 |
117.350 |
|
C5 |
C3 |
C6 |
110.487 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.975 |
|
C2 |
C1 |
H8 |
121.773 |
|
C2 |
C3 |
H9 |
107.113 |
|
C2 |
C4 |
H10 |
110.136 |
|
C2 |
C4 |
H11 |
110.945 |
|
C2 |
C4 |
H12 |
110.945 |
|
C3 |
C5 |
H13 |
110.023 |
|
C3 |
C5 |
H14 |
110.362 |
|
C3 |
C5 |
H15 |
110.462 |
|
C3 |
C6 |
H16 |
110.023 |
|
C3 |
C6 |
H17 |
110.362 |
|
C3 |
C6 |
H18 |
110.462 |
|
C5 |
C3 |
H9 |
108.022 |
|
C6 |
C3 |
H9 |
108.022 |
|
H7 |
C1 |
H8 |
116.251 |
|
H10 |
C4 |
H11 |
108.346 |
|
H10 |
C4 |
H12 |
108.346 |
|
H11 |
C4 |
H12 |
108.032 |
|
H13 |
C5 |
H14 |
108.761 |
|
H13 |
C5 |
H15 |
108.340 |
|
H14 |
C5 |
H15 |
108.842 |
|
H16 |
C6 |
H17 |
108.761 |
|
H16 |
C6 |
H18 |
108.340 |
|
H17 |
C6 |
H18 |
108.842 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.