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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
LSDA/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.5174 |
-0.2632 |
0.2458 |
|
2.5167 |
-0.2715 |
0.2431 |
| H2 |
-2.8811 |
-0.7044 |
1.1968 |
|
2.8798 |
-0.7184 |
1.1917 |
| H3 |
-3.2327 |
-0.5885 |
-0.5376 |
|
3.2307 |
-0.5950 |
-0.5424 |
| H4 |
-2.5964 |
0.8363 |
0.3396 |
|
2.5990 |
0.8273 |
0.3422 |
| C5 |
-0.0483 |
1.5386 |
-0.1053 |
|
0.0527 |
1.5390 |
-0.0979 |
| H6 |
-1.0658 |
1.9596 |
-0.0160 |
|
1.0714 |
1.9567 |
-0.0071 |
| H7 |
0.4396 |
1.9990 |
-0.9902 |
|
-0.4345 |
2.0050 |
-0.9802 |
| H8 |
0.5331 |
1.8747 |
0.7783 |
|
-0.5273 |
1.8724 |
0.7877 |
| C9 |
2.3356 |
-0.2563 |
0.5220 |
|
-2.3361 |
-0.2522 |
0.5221 |
| H10 |
2.0052 |
-0.5947 |
1.5236 |
|
-2.0060 |
-0.5965 |
1.5218 |
| H11 |
2.5431 |
0.8294 |
0.5860 |
|
-2.5404 |
0.8337 |
0.5915 |
| C12 |
1.2788 |
-0.5627 |
-0.5229 |
|
-1.2807 |
-0.5565 |
-0.5249 |
| H13 |
1.6341 |
-0.1944 |
-1.5119 |
|
-1.6355 |
-0.1824 |
-1.5119 |
| H14 |
1.1486 |
-1.6597 |
-0.6202 |
|
-1.1537 |
-1.6534 |
-0.6276 |
| C15 |
-1.1392 |
-0.7113 |
-0.0623 |
|
1.1371 |
-0.7142 |
-0.0664 |
| H16 |
-0.9985 |
-1.8016 |
-0.1758 |
|
0.9933 |
-1.8035 |
-0.1851 |
| C17 |
-0.0464 |
0.0558 |
-0.2208 |
|
0.0464 |
0.0568 |
-0.2206 |
| H18 |
3.2916 |
-0.7615 |
0.2884 |
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-3.2935 |
-0.7536 |
0.2866 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
C17 |
H18 |
| C1 |
|
1.1097 |
1.1096 |
1.1063 |
3.0767 |
2.6677 |
3.9228 |
3.7628 |
4.8609 |
4.7113 |
5.1882 |
3.8848 |
4.5087 |
4.0174 |
1.4816 |
2.2026 |
2.5348 |
5.8304 |
| H2 |
1.1097 |
| 1.7735 |
1.7859 |
3.8408 |
3.4443 |
4.8082 |
4.2992 |
5.2793 |
4.8985 |
5.6699 |
4.5037 |
5.2900 |
4.5225 |
2.1494 |
2.5753 |
3.2593 |
6.2394 |
| H3 |
1.1096 |
1.7735 |
| 1.7901 |
3.8538 |
3.3853 |
4.5150 |
4.6882 |
5.6780 |
5.6289 |
6.0524 |
4.5116 |
4.9789 |
4.5111 |
2.1503 |
2.5679 |
3.2662 |
6.5786 |
| H4 |
1.1063 |
1.7859 |
1.7901 |
| 2.6803 |
1.9316 |
3.5125 |
3.3263 |
5.0550 |
4.9624 |
5.1454 |
4.2094 |
4.7316 |
4.6018 |
2.1634 |
3.1269 |
2.7251 |
6.1012 |
| C5 |
3.0767 |
3.8408 |
3.8538 |
2.6803 |
|
1.1048 |
1.1104 |
1.1098 |
3.0494 |
3.3796 |
2.7742 |
2.5202 |
2.7951 |
3.4536 |
2.5008 |
3.4734 |
1.4873 |
4.0744 |
| H6 |
2.6677 |
3.4443 |
3.3853 |
1.9316 |
1.1048 |
| 1.7936 |
1.7873 |
4.0951 |
4.2810 |
3.8294 |
3.4809 |
3.7639 |
4.2859 |
2.6724 |
3.7652 |
2.1693 |
5.1463 |
| H7 |
3.9228 |
4.8082 |
4.5150 |
3.5125 |
1.1104 |
1.7936 |
| 1.7753 |
3.3118 |
3.9367 |
2.8769 |
2.7359 |
2.5515 |
3.7451 |
3.2709 |
4.1443 |
2.1457 |
4.1700 |
| H8 |
3.7628 |
4.2992 |
4.6882 |
3.3263 |
1.1098 |
1.7873 |
1.7753 |
| 2.8029 |
2.9700 |
2.2737 |
2.8618 |
3.2769 |
3.8506 |
3.1922 |
4.0952 |
2.1546 |
3.8469 |
| C9 |
4.8609 |
5.2793 |
5.6780 |
5.0550 |
3.0494 |
4.0951 |
3.3118 |
2.8029 |
|
1.1076 |
1.1072 |
1.5174 |
2.1524 |
2.1641 |
3.5528 |
3.7405 |
2.5146 |
1.1062 |
| H10 |
4.7113 |
4.8985 |
5.6289 |
4.9624 |
3.3796 |
4.2810 |
3.9367 |
2.9700 |
1.1076 |
| 1.7879 |
2.1718 |
3.0842 |
2.5424 |
3.5236 |
3.6560 |
2.7704 |
1.7911 |
| H11 |
5.1882 |
5.6699 |
6.0524 |
5.1454 |
2.7742 |
3.8294 |
2.8769 |
2.2737 |
1.1072 |
1.7879 |
| 2.1831 |
2.5051 |
3.0976 |
4.0439 |
4.4772 |
2.8204 |
1.7832 |
| C12 |
3.8848 |
4.5037 |
4.5116 |
4.2094 |
2.5202 |
3.4809 |
2.7359 |
2.8618 |
1.5174 |
2.1718 |
2.1831 |
|
1.1135 |
1.1090 |
2.4659 |
2.6156 |
1.4933 |
2.1792 |
| H13 |
4.5087 |
5.2900 |
4.9789 |
4.7316 |
2.7951 |
3.7639 |
2.5515 |
3.2769 |
2.1524 |
3.0842 |
2.5051 |
1.1135 |
| 1.7827 |
3.1716 |
3.3613 |
2.1339 |
2.5119 |
| H14 |
4.0174 |
4.5225 |
4.5111 |
4.6018 |
3.4536 |
4.2859 |
3.7451 |
3.8506 |
2.1641 |
2.5424 |
3.0976 |
1.1090 |
1.7827 |
| 2.5386 |
2.1972 |
2.1285 |
2.4949 |
| C15 |
1.4816 |
2.1494 |
2.1503 |
2.1634 |
2.5008 |
2.6724 |
3.2709 |
3.1922 |
3.5528 |
3.5236 |
4.0439 |
2.4659 |
3.1716 |
2.5386 |
|
1.1052 |
1.3445 |
4.4448 |
| H16 |
2.2026 |
2.5753 |
2.5679 |
3.1269 |
3.4734 |
3.7652 |
4.1443 |
4.0952 |
3.7405 |
3.6560 |
4.4772 |
2.6156 |
3.3613 |
2.1972 |
1.1052 |
| 2.0877 |
4.4387 |
| C17 |
2.5348 |
3.2593 |
3.2662 |
2.7251 |
1.4873 |
2.1693 |
2.1457 |
2.1546 |
2.5146 |
2.7704 |
2.8204 |
1.4933 |
2.1339 |
2.1285 |
1.3445 |
2.0877 |
| 3.4741 |
| H18 |
5.8304 |
6.2394 |
6.5786 |
6.1012 |
4.0744 |
5.1463 |
4.1700 |
3.8469 |
1.1062 |
1.7911 |
1.7832 |
2.1792 |
2.5119 |
2.4949 |
4.4448 |
4.4387 |
3.4741 |
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Maximum atom distance is 6.5786Å
between atoms H3 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C15 |
C17 |
127.443 |
|
C5 |
C17 |
C12 |
115.455 |
|
C5 |
C17 |
C15 |
123.960 |
|
C9 |
C12 |
C17 |
113.273 |
|
C12 |
C17 |
C15 |
120.583 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C15 |
H16 |
115.985 |
|
H2 |
C1 |
H3 |
106.092 |
|
H2 |
C1 |
H4 |
107.401 |
|
H2 |
C1 |
C15 |
111.279 |
|
H3 |
C1 |
H4 |
107.767 |
|
H3 |
C1 |
C15 |
111.355 |
|
H4 |
C1 |
C15 |
112.626 |
|
H6 |
C5 |
H7 |
108.128 |
|
H6 |
C5 |
H8 |
107.621 |
|
H6 |
C5 |
C17 |
112.794 |
|
H7 |
C5 |
H8 |
106.184 |
|
H7 |
C5 |
C17 |
110.542 |
|
H8 |
C5 |
C17 |
111.285 |
|
C9 |
C12 |
H13 |
108.821 |
|
C9 |
C12 |
H14 |
109.994 |
|
H10 |
C9 |
H11 |
107.654 |
|
H10 |
C9 |
C12 |
110.685 |
|
H10 |
C9 |
H18 |
108.012 |
|
H11 |
C9 |
C12 |
111.608 |
|
H11 |
C9 |
H18 |
107.347 |
|
C12 |
C9 |
H18 |
111.358 |
|
H13 |
C12 |
H14 |
106.663 |
|
H13 |
C12 |
C17 |
109.014 |
|
H14 |
C12 |
C17 |
108.859 |
|
H16 |
C15 |
C17 |
116.572 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.