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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 ((E)-3-methylpent-2-ene)
1A C1
1910171554
InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+ INChIKey=BEQGRRJLJLVQAQ-GQCTYLIASA-N
HF/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.5279 |
-0.3380 |
0.2522 |
|
2.5270 |
-0.3475 |
0.2478 |
| H2 |
-2.8391 |
-0.8443 |
1.1619 |
|
2.8375 |
-0.8602 |
1.1542 |
| H3 |
-3.2093 |
-0.6540 |
-0.5329 |
|
3.2068 |
-0.6609 |
-0.5398 |
| H4 |
-2.6718 |
0.7220 |
0.4056 |
|
2.6744 |
0.7111 |
0.4074 |
| C5 |
-0.0855 |
1.5962 |
-0.0596 |
|
0.0905 |
1.5963 |
-0.0501 |
| H6 |
-1.0883 |
1.9954 |
-0.0282 |
|
1.0946 |
1.9921 |
-0.0172 |
| H7 |
0.4346 |
2.0784 |
-0.8821 |
|
-0.4288 |
2.0851 |
-0.8692 |
| H8 |
0.4157 |
1.8993 |
0.8549 |
|
-0.4090 |
1.8954 |
0.8666 |
| C9 |
2.3448 |
-0.3328 |
0.5477 |
|
-2.3453 |
-0.3286 |
0.5479 |
| H10 |
1.9978 |
-0.8066 |
1.4592 |
|
-1.9990 |
-0.8090 |
1.4561 |
| H11 |
2.5500 |
0.7083 |
0.7679 |
|
-2.5470 |
0.7118 |
0.7745 |
| C12 |
1.3037 |
-0.4849 |
-0.5730 |
|
-1.3057 |
-0.4774 |
-0.5748 |
| H13 |
1.6814 |
-0.0008 |
-1.4714 |
|
-1.6827 |
0.0134 |
-1.4699 |
| H14 |
1.1951 |
-1.5373 |
-0.8115 |
|
-1.2006 |
-1.5286 |
-0.8196 |
| C15 |
-1.1116 |
-0.7029 |
-0.0952 |
|
1.1093 |
-0.7058 |
-0.1004 |
| H16 |
-0.9569 |
-1.7589 |
-0.2480 |
|
0.9511 |
-1.7604 |
-0.2594 |
| C17 |
-0.0553 |
0.0950 |
-0.2284 |
|
0.0554 |
0.0962 |
-0.2279 |
| H18 |
3.2824 |
-0.7975 |
0.2627 |
|
-3.2847 |
-0.7887 |
0.2609 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
C17 |
H18 |
| C1 |
|
1.0866 |
1.0865 |
1.0807 |
3.1311 |
2.7561 |
3.9878 |
3.7462 |
4.8816 |
4.7073 |
5.2101 |
3.9222 |
4.5610 |
4.0534 |
1.5032 |
2.1765 |
2.5558 |
5.8284 |
| H2 |
1.0866 |
| 1.7452 |
1.7474 |
3.8769 |
3.5419 |
4.8412 |
4.2679 |
5.2451 |
4.8462 |
5.6221 |
4.5057 |
5.2991 |
4.5441 |
2.1411 |
2.5233 |
3.2503 |
6.1874 |
| H3 |
1.0865 |
1.7452 |
| 1.7502 |
3.8789 |
3.4311 |
4.5680 |
4.6461 |
5.6674 |
5.5773 |
6.0595 |
4.5164 |
5.0226 |
4.5007 |
2.1434 |
2.5250 |
3.2560 |
6.5419 |
| H4 |
1.0807 |
1.7474 |
1.7502 |
| 2.7694 |
2.0777 |
3.6260 |
3.3347 |
5.1282 |
5.0251 |
5.2343 |
4.2683 |
4.7954 |
4.6409 |
2.1715 |
3.0859 |
2.7642 |
6.1467 |
| C5 |
3.1311 |
3.8769 |
3.8789 |
2.7694 |
|
1.0799 |
1.0861 |
1.0859 |
3.1616 |
3.5242 |
2.9015 |
2.5544 |
2.7687 |
3.4676 |
2.5180 |
3.4716 |
1.5110 |
4.1445 |
| H6 |
2.7561 |
3.5419 |
3.4311 |
2.0777 |
1.0799 |
| 1.7480 |
1.7468 |
4.1879 |
4.4258 |
3.9405 |
3.4887 |
3.7067 |
4.2788 |
2.6993 |
3.7631 |
2.1723 |
5.1951 |
| H7 |
3.9878 |
4.8412 |
4.5680 |
3.6260 |
1.0861 |
1.7480 |
| 1.7463 |
3.3922 |
4.0309 |
3.0124 |
2.7243 |
2.4950 |
3.6955 |
3.2781 |
4.1308 |
2.1451 |
4.2061 |
| H8 |
3.7462 |
4.2679 |
4.6461 |
3.3347 |
1.0859 |
1.7468 |
1.7463 |
| 2.9660 |
3.1921 |
2.4456 |
2.9175 |
3.2594 |
3.8980 |
3.1634 |
4.0599 |
2.1566 |
3.9801 |
| C9 |
4.8816 |
5.2451 |
5.6674 |
5.1282 |
3.1616 |
4.1879 |
3.3922 |
2.9660 |
|
1.0843 |
1.0837 |
1.5373 |
2.1511 |
2.1495 |
3.5351 |
3.6835 |
2.5585 |
1.0846 |
| H10 |
4.7073 |
4.8462 |
5.5773 |
5.0251 |
3.5242 |
4.4258 |
4.0309 |
3.1921 |
1.0843 |
| 1.7543 |
2.1714 |
3.0558 |
2.5168 |
3.4779 |
3.5428 |
2.8065 |
1.7555 |
| H11 |
5.2101 |
5.6221 |
6.0595 |
5.2343 |
2.9015 |
3.9405 |
3.0124 |
2.4456 |
1.0837 |
1.7543 |
| 2.1853 |
2.5044 |
3.0616 |
4.0180 |
4.4065 |
2.8559 |
1.7491 |
| C12 |
3.9222 |
4.5057 |
4.5164 |
4.2683 |
2.5544 |
3.4887 |
2.7243 |
2.9175 |
1.5373 |
2.1714 |
2.1853 |
|
1.0882 |
1.0845 |
2.4718 |
2.6151 |
1.5172 |
2.1706 |
| H13 |
4.5610 |
5.2991 |
5.0226 |
4.7954 |
2.7687 |
3.7067 |
2.4950 |
3.2594 |
2.1511 |
3.0558 |
2.5044 |
1.0882 |
| 1.7415 |
3.1919 |
3.3983 |
2.1379 |
2.4910 |
| H14 |
4.0534 |
4.5441 |
4.5007 |
4.6409 |
3.4676 |
4.2788 |
3.6955 |
3.8980 |
2.1495 |
2.5168 |
3.0616 |
1.0845 |
1.7415 |
| 2.5554 |
2.2355 |
2.1373 |
2.4614 |
| C15 |
1.5032 |
2.1411 |
2.1434 |
2.1715 |
2.5180 |
2.6993 |
3.2781 |
3.1634 |
3.5351 |
3.4779 |
4.0180 |
2.4718 |
3.1919 |
2.5554 |
|
1.0782 |
1.3305 |
4.4096 |
| H16 |
2.1765 |
2.5233 |
2.5250 |
3.0859 |
3.4716 |
3.7631 |
4.1308 |
4.0599 |
3.6835 |
3.5428 |
4.4065 |
2.6151 |
3.3983 |
2.2355 |
1.0782 |
| 2.0616 |
4.3768 |
| C17 |
2.5558 |
3.2503 |
3.2560 |
2.7642 |
1.5110 |
2.1723 |
2.1451 |
2.1566 |
2.5585 |
2.8065 |
2.8559 |
1.5172 |
2.1379 |
2.1373 |
1.3305 |
2.0616 |
| 3.4897 |
| H18 |
5.8284 |
6.1874 |
6.5419 |
6.1467 |
4.1445 |
5.1951 |
4.2061 |
3.9801 |
1.0846 |
1.7555 |
1.7491 |
2.1706 |
2.4910 |
2.4614 |
4.4096 |
4.3768 |
3.4897 |
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Maximum atom distance is 6.5419Å
between atoms H3 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C15 |
C17 |
128.723 |
|
C5 |
C17 |
C12 |
115.026 |
|
C5 |
C17 |
C15 |
124.668 |
|
C9 |
C12 |
C17 |
113.776 |
|
C12 |
C17 |
C15 |
120.306 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C15 |
H16 |
113.937 |
|
H2 |
C1 |
H3 |
106.848 |
|
H2 |
C1 |
H4 |
107.460 |
|
H2 |
C1 |
C15 |
110.501 |
|
H3 |
C1 |
H4 |
107.715 |
|
H3 |
C1 |
C15 |
110.691 |
|
H4 |
C1 |
C15 |
113.350 |
|
H6 |
C5 |
H7 |
107.615 |
|
H6 |
C5 |
H8 |
107.519 |
|
H6 |
C5 |
C17 |
112.896 |
|
H7 |
C5 |
H8 |
107.027 |
|
H7 |
C5 |
C17 |
110.299 |
|
H8 |
C5 |
C17 |
111.231 |
|
C9 |
C12 |
H13 |
108.831 |
|
C9 |
C12 |
H14 |
108.918 |
|
H10 |
C9 |
H11 |
108.034 |
|
H10 |
C9 |
C12 |
110.665 |
|
H10 |
C9 |
H18 |
108.075 |
|
H11 |
C9 |
C12 |
111.807 |
|
H11 |
C9 |
H18 |
107.538 |
|
C12 |
C9 |
H18 |
110.577 |
|
H13 |
C12 |
H14 |
106.558 |
|
H13 |
C12 |
C17 |
109.168 |
|
H14 |
C12 |
C17 |
109.339 |
|
H16 |
C15 |
C17 |
117.340 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.