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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
HSEh1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9481 |
-1.8334 |
0.0000 |
|
-1.8851 |
-0.8405 |
0.0000 |
| C2 |
-0.0662 |
-0.8315 |
0.0000 |
|
-0.8339 |
-0.0180 |
0.0000 |
| C3 |
-0.5339 |
0.6371 |
0.0000 |
|
0.6051 |
-0.5699 |
0.0000 |
| C4 |
1.4376 |
-1.0973 |
0.0000 |
|
-1.0123 |
1.4987 |
0.0000 |
| C5 |
-0.0662 |
1.3891 |
1.2755 |
|
1.3829 |
-0.1464 |
1.2755 |
| C6 |
-0.0662 |
1.3891 |
-1.2755 |
|
1.3829 |
-0.1464 |
-1.2755 |
| H7 |
-0.6322 |
-2.8800 |
0.0000 |
|
-2.9118 |
-0.4647 |
0.0000 |
| H8 |
-2.0261 |
-1.6518 |
0.0000 |
|
-1.7662 |
-1.9272 |
0.0000 |
| H9 |
-1.6369 |
0.6263 |
0.0000 |
|
0.5306 |
-1.6703 |
0.0000 |
| H10 |
1.6373 |
-2.1757 |
0.0000 |
|
-2.0774 |
1.7603 |
0.0000 |
| H11 |
1.9157 |
-0.6564 |
-0.8868 |
|
-0.5446 |
1.9504 |
-0.8868 |
| H12 |
1.9157 |
-0.6564 |
0.8868 |
|
-0.5446 |
1.9504 |
0.8868 |
| H13 |
-0.4874 |
2.4029 |
1.2896 |
|
2.3707 |
-0.6255 |
1.2896 |
| H14 |
-0.3977 |
0.8625 |
2.1799 |
|
0.8380 |
-0.4469 |
2.1799 |
| H15 |
1.0275 |
1.4723 |
1.3022 |
|
1.5293 |
0.9406 |
1.3022 |
| H16 |
-0.4874 |
2.4029 |
-1.2896 |
|
2.3707 |
-0.6255 |
-1.2896 |
| H17 |
-0.3977 |
0.8625 |
-2.1799 |
|
0.8380 |
-0.4469 |
-2.1799 |
| H18 |
1.0275 |
1.4723 |
-1.3022 |
|
1.5293 |
0.9406 |
-1.3022 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3347 |
2.5049 |
2.4967 |
3.5761 |
3.5761 |
1.0933 |
1.0932 |
2.5543 |
2.6079 |
3.2207 |
3.2207 |
4.4521 |
3.5103 |
4.0653 |
4.4521 |
3.5103 |
4.0653 |
| C2 |
1.3347 |
|
1.5412 |
1.5272 |
2.5608 |
2.5608 |
2.1253 |
2.1247 |
2.1429 |
2.1699 |
2.1783 |
2.1783 |
3.5074 |
2.7805 |
2.8635 |
3.5074 |
2.7805 |
2.8635 |
| C3 |
2.5049 |
1.5412 |
| 2.6259 |
1.5528 |
1.5528 |
3.5185 |
2.7323 |
1.1030 |
3.5533 |
2.9086 |
2.9086 |
2.1871 |
2.1958 |
2.1981 |
2.1871 |
2.1958 |
2.1981 |
| C4 |
2.4967 |
1.5272 |
2.6259 |
| 3.1734 |
3.1734 |
2.7318 |
3.5079 |
3.5247 |
1.0967 |
1.0997 |
1.0997 |
4.1976 |
3.4585 |
2.9098 |
4.1976 |
3.4585 |
2.9098 |
| C5 |
3.5761 |
2.5608 |
1.5528 |
3.1734 |
| 2.5510 |
4.4914 |
3.8360 |
2.1623 |
4.1516 |
3.5759 |
2.8745 |
1.0979 |
1.0978 |
1.0972 |
2.7902 |
3.5110 |
2.8014 |
| C6 |
3.5761 |
2.5608 |
1.5528 |
3.1734 |
2.5510 |
| 4.4914 |
3.8360 |
2.1623 |
4.1516 |
2.8745 |
3.5759 |
2.7902 |
3.5110 |
2.8014 |
1.0979 |
1.0978 |
1.0972 |
| H7 |
1.0933 |
2.1253 |
3.5185 |
2.7318 |
4.4914 |
4.4914 |
| 1.8578 |
3.6474 |
2.3763 |
3.4961 |
3.4961 |
5.4400 |
4.3374 |
4.8367 |
5.4400 |
4.3374 |
4.8367 |
| H8 |
1.0932 |
2.1247 |
2.7323 |
3.5079 |
3.8360 |
3.8360 |
1.8578 |
| 2.3111 |
3.7006 |
4.1611 |
4.1611 |
4.5245 |
3.7048 |
4.5585 |
4.5245 |
3.7048 |
4.5585 |
| H9 |
2.5543 |
2.1429 |
1.1030 |
3.5247 |
2.1623 |
2.1623 |
3.6474 |
2.3111 |
| 4.3094 |
3.8797 |
3.8797 |
2.4780 |
2.5186 |
3.0839 |
2.4780 |
2.5186 |
3.0839 |
| H10 |
2.6079 |
2.1699 |
3.5533 |
1.0967 |
4.1516 |
4.1516 |
2.3763 |
3.7006 |
4.3094 |
| 1.7810 |
1.7810 |
5.2097 |
4.2572 |
3.9212 |
5.2097 |
4.2572 |
3.9212 |
| H11 |
3.2207 |
2.1783 |
2.9086 |
1.0997 |
3.5759 |
2.8745 |
3.4961 |
4.1611 |
3.8797 |
1.7810 |
| 1.7736 |
4.4577 |
4.1308 |
3.1800 |
3.9111 |
3.0547 |
2.3437 |
| H12 |
3.2207 |
2.1783 |
2.9086 |
1.0997 |
2.8745 |
3.5759 |
3.4961 |
4.1611 |
3.8797 |
1.7810 |
1.7736 |
| 3.9111 |
3.0547 |
2.3437 |
4.4577 |
4.1308 |
3.1800 |
| H13 |
4.4521 |
3.5074 |
2.1871 |
4.1976 |
1.0979 |
2.7902 |
5.4400 |
4.5245 |
2.4780 |
5.2097 |
4.4577 |
3.9111 |
| 1.7814 |
1.7779 |
2.5792 |
3.7972 |
3.1430 |
| H14 |
3.5103 |
2.7805 |
2.1958 |
3.4585 |
1.0978 |
3.5110 |
4.3374 |
3.7048 |
2.5186 |
4.2572 |
4.1308 |
3.0547 |
1.7814 |
| 1.7814 |
3.7972 |
4.3598 |
3.8116 |
| H15 |
4.0653 |
2.8635 |
2.1981 |
2.9098 |
1.0972 |
2.8014 |
4.8367 |
4.5585 |
3.0839 |
3.9212 |
3.1800 |
2.3437 |
1.7779 |
1.7814 |
| 3.1430 |
3.8116 |
2.6045 |
| H16 |
4.4521 |
3.5074 |
2.1871 |
4.1976 |
2.7902 |
1.0979 |
5.4400 |
4.5245 |
2.4780 |
5.2097 |
3.9111 |
4.4577 |
2.5792 |
3.7972 |
3.1430 |
| 1.7814 |
1.7779 |
| H17 |
3.5103 |
2.7805 |
2.1958 |
3.4585 |
3.5110 |
1.0978 |
4.3374 |
3.7048 |
2.5186 |
4.2572 |
3.0547 |
4.1308 |
3.7972 |
4.3598 |
3.8116 |
1.7814 |
| 1.7814 |
| H18 |
4.0653 |
2.8635 |
2.1981 |
2.9098 |
2.8014 |
1.0972 |
4.8367 |
4.5585 |
3.0839 |
3.9212 |
2.3437 |
3.1800 |
3.1430 |
3.8116 |
2.6045 |
1.7779 |
1.7814 |
|
Maximum atom distance is 5.4400Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.978 |
|
C1 |
C2 |
C4 |
121.332 |
|
C2 |
C3 |
C5 |
111.718 |
|
C2 |
C3 |
C6 |
111.718 |
|
C3 |
C2 |
C4 |
117.690 |
|
C5 |
C3 |
C6 |
110.454 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.853 |
|
C2 |
C1 |
H8 |
121.795 |
|
C2 |
C3 |
H9 |
107.109 |
|
C2 |
C4 |
H10 |
110.510 |
|
C2 |
C4 |
H11 |
110.996 |
|
C2 |
C4 |
H12 |
110.996 |
|
C3 |
C5 |
H13 |
110.010 |
|
C3 |
C5 |
H14 |
110.699 |
|
C3 |
C5 |
H15 |
110.919 |
|
C3 |
C6 |
H16 |
110.010 |
|
C3 |
C6 |
H17 |
110.699 |
|
C3 |
C6 |
H18 |
110.919 |
|
C5 |
C3 |
H9 |
107.814 |
|
C6 |
C3 |
H9 |
107.814 |
|
H7 |
C1 |
H8 |
116.352 |
|
H10 |
C4 |
H11 |
108.366 |
|
H10 |
C4 |
H12 |
108.366 |
|
H11 |
C4 |
H12 |
107.494 |
|
H13 |
C5 |
H14 |
108.452 |
|
H13 |
C5 |
H15 |
108.181 |
|
H14 |
C5 |
H15 |
108.501 |
|
H16 |
C6 |
H17 |
108.452 |
|
H16 |
C6 |
H18 |
108.181 |
|
H17 |
C6 |
H18 |
108.501 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.