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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H12 (Butane, 2-methyl-)
1A C1
1910171554
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 INChIKey=QWTDNUCVQCZILF-UHFFFAOYSA-N
MP3=FULL/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.9144 |
-0.6128 |
0.2945 |
|
2.9086 |
-0.6352 |
0.3049 |
| H2 |
-2.1924 |
0.0022 |
-1.1898 |
|
2.1967 |
-0.0141 |
-1.1818 |
| H3 |
-2.1648 |
0.9769 |
0.2775 |
|
2.1711 |
0.9602 |
0.2859 |
| C4 |
-2.0807 |
-0.0383 |
-0.1061 |
|
2.0807 |
-0.0541 |
-0.0985 |
| H5 |
-0.7563 |
-1.7276 |
-0.0337 |
|
0.7431 |
-1.7334 |
-0.0316 |
| H6 |
-0.6432 |
-0.6805 |
1.3657 |
|
0.6330 |
-0.6860 |
1.3677 |
| C7 |
-0.7491 |
-0.6807 |
0.2771 |
|
0.7429 |
-0.6865 |
0.2796 |
| H8 |
0.3528 |
-0.0053 |
-1.4222 |
|
-0.3476 |
-0.0020 |
-1.4234 |
| C9 |
0.4802 |
-0.0034 |
-0.3350 |
|
-0.4790 |
0.0004 |
-0.3368 |
| H10 |
-0.2319 |
2.0534 |
-0.1707 |
|
0.2482 |
2.0516 |
-0.1690 |
| H11 |
1.5159 |
1.9000 |
-0.3105 |
|
-1.5002 |
1.9116 |
-0.3152 |
| H12 |
0.7163 |
1.4968 |
1.2087 |
|
-0.7093 |
1.5018 |
1.2067 |
| C13 |
0.6240 |
1.4480 |
0.1222 |
|
-0.6133 |
1.4527 |
0.1206 |
| H14 |
2.6230 |
-0.3426 |
-0.4643 |
|
-2.6238 |
-0.3223 |
-0.4740 |
| H15 |
1.6691 |
-1.8233 |
-0.3564 |
|
-1.6817 |
-1.8103 |
-0.3633 |
| H16 |
1.9085 |
-0.8203 |
1.0748 |
|
-1.9187 |
-0.8061 |
1.0674 |
| C17 |
1.7452 |
-0.7951 |
-0.0038 |
|
-1.7512 |
-0.7817 |
-0.0105 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
H15 |
H16 |
C17 |
| H1 |
| 1.7614 |
1.7576 |
1.0889 |
2.4512 |
2.5121 |
2.1665 |
3.7404 |
3.5059 |
3.8107 |
5.1291 |
4.2975 |
4.0984 |
5.5957 |
4.7852 |
4.8901 |
4.6728 |
| H2 |
1.7614 |
| 1.7618 |
1.0902 |
2.5281 |
3.0654 |
2.1682 |
2.5558 |
2.8060 |
3.0149 |
4.2576 |
4.0556 |
3.4269 |
4.8820 |
4.3518 |
4.7563 |
4.1889 |
| H3 |
1.7576 |
1.7618 |
|
1.0885 |
3.0652 |
2.4992 |
2.1798 |
3.1925 |
2.8865 |
2.2574 |
3.8400 |
3.0721 |
2.8325 |
5.0214 |
4.7897 |
4.5230 |
4.3020 |
| C4 |
1.0889 |
1.0902 |
1.0885 |
| 2.1479 |
2.1552 |
1.5273 |
2.7668 |
2.5713 |
2.7924 |
4.0907 |
3.4509 |
3.0946 |
4.7271 |
4.1605 |
4.2332 |
3.9014 |
| H5 |
2.4512 |
2.5281 |
3.0652 |
2.1479 |
| 1.7514 |
1.0921 |
2.4747 |
2.1430 |
3.8197 |
4.2894 |
3.7562 |
3.4661 |
3.6774 |
2.4486 |
3.0254 |
2.6698 |
| H6 |
2.5121 |
3.0654 |
2.4992 |
2.1552 |
1.7514 |
|
1.0937 |
3.0364 |
2.1477 |
3.1629 |
3.7590 |
2.5718 |
2.7717 |
3.7592 |
3.1014 |
2.5721 |
2.7556 |
| C7 |
2.1665 |
2.1682 |
2.1798 |
1.5273 |
1.0921 |
1.0937 |
| 2.1349 |
1.5312 |
2.8184 |
3.4836 |
2.7851 |
2.5378 |
3.4692 |
2.7486 |
2.7783 |
2.5127 |
| H8 |
3.7404 |
2.5558 |
3.1925 |
2.7668 |
2.4747 |
3.0364 |
2.1349 |
|
1.0946 |
2.4792 |
2.4938 |
3.0512 |
2.1379 |
2.4870 |
2.4847 |
3.0527 |
2.1388 |
| C9 |
3.5059 |
2.8060 |
2.8865 |
2.5713 |
2.1430 |
2.1477 |
1.5312 |
1.0946 |
| 2.1828 |
2.1671 |
2.1655 |
1.5285 |
2.1734 |
2.1739 |
2.1668 |
1.5287 |
| H10 |
3.8107 |
3.0149 |
2.2574 |
2.7924 |
3.8197 |
3.1629 |
2.8184 |
2.4792 |
2.1828 |
| 1.7601 |
1.7640 |
1.0885 |
3.7386 |
4.3217 |
3.7935 |
3.4714 |
| H11 |
5.1291 |
4.2576 |
3.8400 |
4.0907 |
4.2894 |
3.7590 |
3.4836 |
2.4938 |
2.1671 |
1.7601 |
| 1.7634 |
1.0895 |
2.5057 |
3.7267 |
3.0778 |
2.7221 |
| H12 |
4.2975 |
4.0556 |
3.0721 |
3.4509 |
3.7562 |
2.5718 |
2.7851 |
3.0512 |
2.1655 |
1.7640 |
1.7634 |
|
1.0914 |
3.1333 |
3.7922 |
2.6093 |
2.7896 |
| C13 |
4.0984 |
3.4269 |
2.8325 |
3.0946 |
3.4661 |
2.7717 |
2.5378 |
2.1379 |
1.5285 |
1.0885 |
1.0895 |
1.0914 |
| 2.7471 |
3.4674 |
2.7754 |
2.5109 |
| H14 |
5.5957 |
4.8820 |
5.0214 |
4.7271 |
3.6774 |
3.7592 |
3.4692 |
2.4870 |
2.1734 |
3.7386 |
2.5057 |
3.1333 |
2.7471 |
| 1.7647 |
1.7628 |
1.0896 |
| H15 |
4.7852 |
4.3518 |
4.7897 |
4.1605 |
2.4486 |
3.1014 |
2.7486 |
2.4847 |
2.1739 |
4.3217 |
3.7267 |
3.7922 |
3.4674 |
1.7647 |
| 1.7640 |
1.0897 |
| H16 |
4.8901 |
4.7563 |
4.5230 |
4.2332 |
3.0254 |
2.5721 |
2.7783 |
3.0527 |
2.1668 |
3.7935 |
3.0778 |
2.6093 |
2.7754 |
1.7628 |
1.7640 |
|
1.0911 |
| C17 |
4.6728 |
4.1889 |
4.3020 |
3.9014 |
2.6698 |
2.7556 |
2.5127 |
2.1388 |
1.5287 |
3.4714 |
2.7221 |
2.7896 |
2.5109 |
1.0896 |
1.0897 |
1.0911 |
|
Maximum atom distance is 5.5957Å
between atoms H1 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C7 |
C9 |
114.431 |
|
C7 |
C9 |
C13 |
112.083 |
|
C7 |
C9 |
C17 |
110.409 |
|
C13 |
C9 |
C17 |
110.433 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
107.868 |
|
H1 |
C4 |
H3 |
107.654 |
|
H1 |
C4 |
C7 |
110.690 |
|
H2 |
C4 |
H3 |
107.931 |
|
H2 |
C4 |
C7 |
110.754 |
|
H3 |
C4 |
C7 |
111.789 |
|
C4 |
C7 |
H5 |
109.035 |
|
C4 |
C7 |
H6 |
109.518 |
|
H5 |
C7 |
H6 |
106.498 |
|
H5 |
C7 |
C9 |
108.391 |
|
H6 |
C7 |
C9 |
108.668 |
|
C7 |
C9 |
H8 |
107.629 |
|
H8 |
C9 |
C13 |
108.042 |
|
H8 |
C9 |
C17 |
108.094 |
|
C9 |
C13 |
H10 |
111.942 |
|
C9 |
C13 |
H11 |
110.617 |
|
C9 |
C13 |
H12 |
110.379 |
|
C9 |
C17 |
H14 |
111.102 |
|
C9 |
C17 |
H15 |
111.146 |
|
C9 |
C17 |
H16 |
110.485 |
|
H10 |
C13 |
H11 |
107.822 |
|
H10 |
C13 |
H12 |
108.032 |
|
H11 |
C13 |
H12 |
107.907 |
|
H14 |
C17 |
H15 |
108.143 |
|
H14 |
C17 |
H16 |
107.865 |
|
H15 |
C17 |
H16 |
107.970 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.