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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.7436 |
-1.0584 |
0.0000 |
|
-0.1164 |
-2.0363 |
0.0000 |
| C2 |
-0.4727 |
-0.6565 |
0.0000 |
|
-0.3579 |
-0.7255 |
0.0000 |
| C3 |
-0.1257 |
0.8036 |
0.0000 |
|
0.7686 |
0.2661 |
0.0000 |
| C4 |
0.6511 |
-1.6429 |
0.0000 |
|
-1.7564 |
-0.1960 |
0.0000 |
| C5 |
0.6511 |
1.1947 |
1.2500 |
|
0.7495 |
1.1356 |
1.2500 |
| C6 |
0.6511 |
1.1947 |
-1.2500 |
|
0.7495 |
1.1356 |
-1.2500 |
| H7 |
-2.0005 |
-2.1048 |
0.0000 |
|
-0.9200 |
-2.7543 |
0.0000 |
| H8 |
-2.5526 |
-0.3461 |
0.0000 |
|
0.8922 |
-2.4166 |
0.0000 |
| H9 |
-1.0653 |
1.3534 |
0.0000 |
|
1.6950 |
-0.3057 |
0.0000 |
| H10 |
0.2702 |
-2.6585 |
0.0000 |
|
-2.4744 |
-1.0089 |
0.0000 |
| H11 |
1.2850 |
-1.5196 |
-0.8744 |
|
-1.9449 |
0.4217 |
-0.8744 |
| H12 |
1.2850 |
-1.5196 |
0.8744 |
|
-1.9449 |
0.4217 |
0.8744 |
| H13 |
0.8131 |
2.2688 |
1.2748 |
|
1.6220 |
1.7826 |
1.2748 |
| H14 |
0.1157 |
0.9075 |
2.1500 |
|
0.7470 |
0.5280 |
2.1500 |
| H15 |
1.6263 |
0.7157 |
1.2659 |
|
-0.1312 |
1.7720 |
1.2659 |
| H16 |
0.8131 |
2.2688 |
-1.2748 |
|
1.6220 |
1.7826 |
-1.2748 |
| H17 |
0.1157 |
0.9075 |
-2.1500 |
|
0.7470 |
0.5280 |
-2.1500 |
| H18 |
1.6263 |
0.7157 |
-1.2659 |
|
-0.1312 |
1.7720 |
-1.2659 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3329 |
2.4667 |
2.4650 |
3.5176 |
3.5176 |
1.0775 |
1.0779 |
2.5053 |
2.5721 |
3.1858 |
3.1858 |
4.3853 |
3.4560 |
4.0132 |
4.3853 |
3.4560 |
4.0132 |
| C2 |
1.3329 |
|
1.5008 |
1.4953 |
2.5005 |
2.5005 |
2.1052 |
2.1030 |
2.0954 |
2.1354 |
2.1445 |
2.1445 |
3.4403 |
2.7230 |
2.8091 |
3.4403 |
2.7230 |
2.8091 |
| C3 |
2.4667 |
1.5008 |
| 2.5669 |
1.5228 |
1.5228 |
3.4604 |
2.6855 |
1.0886 |
3.4847 |
2.8552 |
2.8552 |
2.1571 |
2.1660 |
2.1633 |
2.1571 |
2.1660 |
2.1633 |
| C4 |
2.4650 |
1.4953 |
2.5669 |
| 3.1008 |
3.1008 |
2.6915 |
3.4563 |
3.4531 |
1.0847 |
1.0870 |
1.0870 |
4.1174 |
3.3784 |
2.8490 |
4.1174 |
3.3784 |
2.8490 |
| C5 |
3.5176 |
2.5005 |
1.5228 |
3.1008 |
| 2.5001 |
4.4137 |
3.7684 |
2.1293 |
4.0688 |
3.5046 |
2.8125 |
1.0865 |
1.0859 |
1.0866 |
2.7485 |
3.4539 |
2.7405 |
| C6 |
3.5176 |
2.5005 |
1.5228 |
3.1008 |
2.5001 |
| 4.4137 |
3.7684 |
2.1293 |
4.0688 |
2.8125 |
3.5046 |
2.7485 |
3.4539 |
2.7405 |
1.0865 |
1.0859 |
1.0866 |
| H7 |
1.0775 |
2.1052 |
3.4604 |
2.6915 |
4.4137 |
4.4137 |
| 1.8434 |
3.5824 |
2.3372 |
3.4499 |
3.4499 |
5.3544 |
4.2632 |
4.7657 |
5.3544 |
4.2632 |
4.7657 |
| H8 |
1.0779 |
2.1030 |
2.6855 |
3.4563 |
3.7684 |
3.7684 |
1.8434 |
| 2.2584 |
3.6490 |
4.1072 |
4.1072 |
4.4486 |
3.6489 |
4.4937 |
4.4486 |
3.6489 |
4.4937 |
| H9 |
2.5053 |
2.0954 |
1.0886 |
3.4531 |
2.1293 |
2.1293 |
3.5824 |
2.2584 |
| 4.2283 |
3.8134 |
3.8134 |
2.4477 |
2.4933 |
3.0421 |
2.4477 |
2.4933 |
3.0421 |
| H10 |
2.5721 |
2.1354 |
3.4847 |
1.0847 |
4.0688 |
4.0688 |
2.3372 |
3.6490 |
4.2283 |
| 1.7583 |
1.7583 |
5.1184 |
4.1668 |
3.8506 |
5.1184 |
4.1668 |
3.8506 |
| H11 |
3.1858 |
2.1445 |
2.8552 |
1.0870 |
3.5046 |
2.8125 |
3.4499 |
4.1072 |
3.8134 |
1.7583 |
| 1.7488 |
4.3810 |
4.0503 |
3.1135 |
3.8386 |
2.9807 |
2.2948 |
| H12 |
3.1858 |
2.1445 |
2.8552 |
1.0870 |
2.8125 |
3.5046 |
3.4499 |
4.1072 |
3.8134 |
1.7583 |
1.7488 |
| 3.8386 |
2.9807 |
2.2948 |
4.3810 |
4.0503 |
3.1135 |
| H13 |
4.3853 |
3.4403 |
2.1571 |
4.1174 |
1.0865 |
2.7485 |
5.3544 |
4.4486 |
2.4477 |
5.1184 |
4.3810 |
3.8386 |
| 1.7622 |
1.7532 |
2.5496 |
3.7508 |
3.0868 |
| H14 |
3.4560 |
2.7230 |
2.1660 |
3.3784 |
1.0859 |
3.4539 |
4.2632 |
3.6489 |
2.4933 |
4.1668 |
4.0503 |
2.9807 |
1.7622 |
| 1.7608 |
3.7508 |
4.3000 |
3.7399 |
| H15 |
4.0132 |
2.8091 |
2.1633 |
2.8490 |
1.0866 |
2.7405 |
4.7657 |
4.4937 |
3.0421 |
3.8506 |
3.1135 |
2.2948 |
1.7532 |
1.7608 |
| 3.0868 |
3.7399 |
2.5317 |
| H16 |
4.3853 |
3.4403 |
2.1571 |
4.1174 |
2.7485 |
1.0865 |
5.3544 |
4.4486 |
2.4477 |
5.1184 |
3.8386 |
4.3810 |
2.5496 |
3.7508 |
3.0868 |
| 1.7622 |
1.7532 |
| H17 |
3.4560 |
2.7230 |
2.1660 |
3.3784 |
3.4539 |
1.0859 |
4.2632 |
3.6489 |
2.4933 |
4.1668 |
2.9807 |
4.0503 |
3.7508 |
4.3000 |
3.7399 |
1.7622 |
| 1.7608 |
| H18 |
4.0132 |
2.8091 |
2.1633 |
2.8490 |
2.7405 |
1.0866 |
4.7657 |
4.4937 |
3.0421 |
3.8506 |
2.2948 |
3.1135 |
3.0868 |
3.7399 |
2.5317 |
1.7532 |
1.7608 |
|
Maximum atom distance is 5.3544Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.915 |
|
C1 |
C2 |
C4 |
121.176 |
|
C2 |
C3 |
C5 |
111.579 |
|
C2 |
C3 |
C6 |
111.579 |
|
C3 |
C2 |
C4 |
117.909 |
|
C5 |
C3 |
C6 |
110.344 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.341 |
|
C2 |
C1 |
H8 |
121.093 |
|
C2 |
C3 |
H9 |
106.962 |
|
C2 |
C4 |
H10 |
110.716 |
|
C2 |
C4 |
H11 |
111.308 |
|
C2 |
C4 |
H12 |
111.308 |
|
C3 |
C5 |
H13 |
110.402 |
|
C3 |
C5 |
H14 |
111.156 |
|
C3 |
C5 |
H15 |
110.890 |
|
C3 |
C6 |
H16 |
110.402 |
|
C3 |
C6 |
H17 |
111.156 |
|
C3 |
C6 |
H18 |
110.890 |
|
C5 |
C3 |
H9 |
108.097 |
|
C6 |
C3 |
H9 |
108.097 |
|
H7 |
C1 |
H8 |
117.566 |
|
H10 |
C4 |
H11 |
108.122 |
|
H10 |
C4 |
H12 |
108.122 |
|
H11 |
C4 |
H12 |
107.107 |
|
H13 |
C5 |
H14 |
108.428 |
|
H13 |
C5 |
H15 |
107.559 |
|
H14 |
C5 |
H15 |
108.287 |
|
H16 |
C6 |
H17 |
108.428 |
|
H16 |
C6 |
H18 |
107.559 |
|
H17 |
C6 |
H18 |
108.287 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.