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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=FULL/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.7564 |
-1.0617 |
0.0000 |
|
-0.1407 |
-2.0475 |
0.0000 |
| C2 |
-0.4747 |
-0.6624 |
0.0000 |
|
-0.3719 |
-0.7251 |
0.0000 |
| C3 |
-0.1226 |
0.8082 |
0.0000 |
|
0.7748 |
0.2607 |
0.0000 |
| C4 |
0.6554 |
-1.6586 |
0.0000 |
|
-1.7747 |
-0.1759 |
0.0000 |
| C5 |
0.6554 |
1.2036 |
1.2593 |
|
0.7705 |
1.1334 |
1.2593 |
| C6 |
0.6554 |
1.2036 |
-1.2593 |
|
0.7705 |
1.1334 |
-1.2593 |
| H7 |
-2.0220 |
-2.1147 |
0.0000 |
|
-0.9556 |
-2.7654 |
0.0000 |
| H8 |
-2.5679 |
-0.3402 |
0.0000 |
|
0.8722 |
-2.4391 |
0.0000 |
| H9 |
-1.0686 |
1.3644 |
0.0000 |
|
1.7021 |
-0.3261 |
0.0000 |
| H10 |
0.2692 |
-2.6807 |
0.0000 |
|
-2.5069 |
-0.9869 |
0.0000 |
| H11 |
1.2929 |
-1.5357 |
-0.8814 |
|
-1.9570 |
0.4472 |
-0.8814 |
| H12 |
1.2929 |
-1.5357 |
0.8814 |
|
-1.9570 |
0.4472 |
0.8814 |
| H13 |
0.8063 |
2.2874 |
1.2897 |
|
1.6653 |
1.7634 |
1.2897 |
| H14 |
0.1156 |
0.9047 |
2.1626 |
|
0.7516 |
0.5167 |
2.1626 |
| H15 |
1.6422 |
0.7308 |
1.2761 |
|
-0.1013 |
1.7946 |
1.2761 |
| H16 |
0.8063 |
2.2874 |
-1.2897 |
|
1.6653 |
1.7634 |
-1.2897 |
| H17 |
0.1156 |
0.9047 |
-2.1626 |
|
0.7516 |
0.5167 |
-2.1626 |
| H18 |
1.6422 |
0.7308 |
-1.2761 |
|
-0.1013 |
1.7946 |
-1.2761 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3425 |
2.4831 |
2.4845 |
3.5404 |
3.5404 |
1.0860 |
1.0859 |
2.5218 |
2.5930 |
3.2093 |
3.2093 |
4.4099 |
3.4711 |
4.0487 |
4.4099 |
3.4711 |
4.0487 |
| C2 |
1.3425 |
|
1.5122 |
1.5065 |
2.5189 |
2.5189 |
2.1221 |
2.1179 |
2.1120 |
2.1510 |
2.1596 |
2.1596 |
3.4649 |
2.7352 |
2.8373 |
3.4649 |
2.7352 |
2.8373 |
| C3 |
2.4831 |
1.5122 |
| 2.5866 |
1.5321 |
1.5321 |
3.4859 |
2.7016 |
1.0974 |
3.5108 |
2.8766 |
2.8766 |
2.1712 |
2.1779 |
2.1792 |
2.1712 |
2.1779 |
2.1792 |
| C4 |
2.4845 |
1.5065 |
2.5866 |
| 3.1270 |
3.1270 |
2.7160 |
3.4825 |
3.4800 |
1.0926 |
1.0947 |
1.0947 |
4.1542 |
3.3969 |
2.8829 |
4.1542 |
3.3969 |
2.8829 |
| C5 |
3.5404 |
2.5189 |
1.5321 |
3.1270 |
| 2.5186 |
4.4458 |
3.7893 |
2.1410 |
4.1015 |
3.5345 |
2.8378 |
1.0947 |
1.0939 |
1.0943 |
2.7740 |
3.4771 |
2.7614 |
| C6 |
3.5404 |
2.5189 |
1.5321 |
3.1270 |
2.5186 |
| 4.4458 |
3.7893 |
2.1410 |
4.1015 |
2.8378 |
3.5345 |
2.7740 |
3.4771 |
2.7614 |
1.0947 |
1.0939 |
1.0943 |
| H7 |
1.0860 |
2.1221 |
3.4859 |
2.7160 |
4.4458 |
4.4458 |
| 1.8566 |
3.6074 |
2.3600 |
3.4786 |
3.4786 |
5.3890 |
4.2852 |
4.8116 |
5.3890 |
4.2852 |
4.8116 |
| H8 |
1.0859 |
2.1179 |
2.7016 |
3.4825 |
3.7893 |
3.7893 |
1.8566 |
| 2.2702 |
3.6779 |
4.1367 |
4.1367 |
4.4669 |
3.6645 |
4.5277 |
4.4669 |
3.6645 |
4.5277 |
| H9 |
2.5218 |
2.1120 |
1.0974 |
3.4800 |
2.1410 |
2.1410 |
3.6074 |
2.2702 |
| 4.2605 |
3.8424 |
3.8424 |
2.4557 |
2.5081 |
3.0624 |
2.4557 |
2.5081 |
3.0624 |
| H10 |
2.5930 |
2.1510 |
3.5108 |
1.0926 |
4.1015 |
4.1015 |
2.3600 |
3.6779 |
4.2605 |
| 1.7709 |
1.7709 |
5.1608 |
4.1899 |
3.8925 |
5.1608 |
4.1899 |
3.8925 |
| H11 |
3.2093 |
2.1596 |
2.8766 |
1.0947 |
3.5345 |
2.8378 |
3.4786 |
4.1367 |
3.8424 |
1.7709 |
| 1.7629 |
4.4234 |
4.0753 |
3.1486 |
3.8755 |
2.9971 |
2.3270 |
| H12 |
3.2093 |
2.1596 |
2.8766 |
1.0947 |
2.8378 |
3.5345 |
3.4786 |
4.1367 |
3.8424 |
1.7709 |
1.7629 |
| 3.8755 |
2.9971 |
2.3270 |
4.4234 |
4.0753 |
3.1486 |
| H13 |
4.4099 |
3.4649 |
2.1712 |
4.1542 |
1.0947 |
2.7740 |
5.3890 |
4.4669 |
2.4557 |
5.1608 |
4.4234 |
3.8755 |
| 1.7751 |
1.7669 |
2.5793 |
3.7825 |
3.1153 |
| H14 |
3.4711 |
2.7352 |
2.1779 |
3.3969 |
1.0939 |
3.4771 |
4.2852 |
3.6645 |
2.5081 |
4.1899 |
4.0753 |
2.9971 |
1.7751 |
| 1.7739 |
3.7825 |
4.3253 |
3.7663 |
| H15 |
4.0487 |
2.8373 |
2.1792 |
2.8829 |
1.0943 |
2.7614 |
4.8116 |
4.5277 |
3.0624 |
3.8925 |
3.1486 |
2.3270 |
1.7669 |
1.7739 |
| 3.1153 |
3.7663 |
2.5522 |
| H16 |
4.4099 |
3.4649 |
2.1712 |
4.1542 |
2.7740 |
1.0947 |
5.3890 |
4.4669 |
2.4557 |
5.1608 |
3.8755 |
4.4234 |
2.5793 |
3.7825 |
3.1153 |
| 1.7751 |
1.7669 |
| H17 |
3.4711 |
2.7352 |
2.1779 |
3.3969 |
3.4771 |
1.0939 |
4.2852 |
3.6645 |
2.5081 |
4.1899 |
2.9971 |
4.0753 |
3.7825 |
4.3253 |
3.7663 |
1.7751 |
| 1.7739 |
| H18 |
4.0487 |
2.8373 |
2.1792 |
2.8829 |
2.7614 |
1.0943 |
4.8116 |
4.5277 |
3.0624 |
3.8925 |
2.3270 |
3.1486 |
3.1153 |
3.7663 |
2.5522 |
1.7669 |
1.7739 |
|
Maximum atom distance is 5.3890Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.772 |
|
C1 |
C2 |
C4 |
121.296 |
|
C2 |
C3 |
C5 |
111.665 |
|
C2 |
C3 |
C6 |
111.665 |
|
C3 |
C2 |
C4 |
117.933 |
|
C5 |
C3 |
C6 |
110.558 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.464 |
|
C2 |
C1 |
H8 |
121.052 |
|
C2 |
C3 |
H9 |
106.988 |
|
C2 |
C4 |
H10 |
110.695 |
|
C2 |
C4 |
H11 |
111.260 |
|
C2 |
C4 |
H12 |
111.260 |
|
C3 |
C5 |
H13 |
110.381 |
|
C3 |
C5 |
H14 |
110.957 |
|
C3 |
C5 |
H15 |
111.038 |
|
C3 |
C6 |
H16 |
110.381 |
|
C3 |
C6 |
H17 |
110.957 |
|
C3 |
C6 |
H18 |
111.038 |
|
C5 |
C3 |
H9 |
107.875 |
|
C6 |
C3 |
H9 |
107.875 |
|
H7 |
C1 |
H8 |
117.484 |
|
H10 |
C4 |
H11 |
108.110 |
|
H10 |
C4 |
H12 |
108.110 |
|
H11 |
C4 |
H12 |
107.253 |
|
H13 |
C5 |
H14 |
108.400 |
|
H13 |
C5 |
H15 |
107.638 |
|
H14 |
C5 |
H15 |
108.315 |
|
H16 |
C6 |
H17 |
108.400 |
|
H16 |
C6 |
H18 |
107.638 |
|
H17 |
C6 |
H18 |
108.315 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.