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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 C5H12 (Butane, 2-methyl-)
1A C1
1910171554
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 INChIKey=QWTDNUCVQCZILF-UHFFFAOYSA-N
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.9192 |
-0.6116 |
0.2866 |
|
2.9136 |
-0.6330 |
0.2971 |
| H2 |
-2.1947 |
0.0127 |
-1.1911 |
|
2.1991 |
-0.0029 |
-1.1830 |
| H3 |
-2.1778 |
0.9798 |
0.2803 |
|
2.1838 |
0.9638 |
0.2886 |
| C4 |
-2.0843 |
-0.0331 |
-0.1071 |
|
2.0844 |
-0.0482 |
-0.0995 |
| H5 |
-0.7652 |
-1.7200 |
-0.0261 |
|
0.7528 |
-1.7255 |
-0.0239 |
| H6 |
-0.6510 |
-0.6728 |
1.3673 |
|
0.6411 |
-0.6779 |
1.3695 |
| C7 |
-0.7541 |
-0.6713 |
0.2787 |
|
0.7482 |
-0.6768 |
0.2813 |
| H8 |
0.3529 |
-0.0039 |
-1.4197 |
|
-0.3477 |
-0.0009 |
-1.4210 |
| C9 |
0.4796 |
-0.0029 |
-0.3326 |
|
-0.4784 |
0.0007 |
-0.3344 |
| H10 |
-0.2018 |
2.0657 |
-0.1774 |
|
0.2175 |
2.0642 |
-0.1760 |
| H11 |
1.5415 |
1.8871 |
-0.3057 |
|
-1.5266 |
1.8984 |
-0.3107 |
| H12 |
0.7288 |
1.4994 |
1.2083 |
|
-0.7223 |
1.5043 |
1.2061 |
| C13 |
0.6413 |
1.4458 |
0.1216 |
|
-0.6312 |
1.4504 |
0.1198 |
| H14 |
2.6185 |
-0.3651 |
-0.4691 |
|
-2.6194 |
-0.3459 |
-0.4788 |
| H15 |
1.6513 |
-1.8343 |
-0.3562 |
|
-1.6633 |
-1.8221 |
-0.3629 |
| H16 |
1.9055 |
-0.8337 |
1.0721 |
|
-1.9155 |
-0.8201 |
1.0648 |
| C17 |
1.7361 |
-0.8058 |
-0.0055 |
|
-1.7419 |
-0.7931 |
-0.0121 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
H15 |
H16 |
C17 |
| H1 |
| 1.7601 |
1.7556 |
1.0894 |
2.4425 |
2.5133 |
2.1659 |
3.7400 |
3.5080 |
3.8428 |
5.1471 |
4.3144 |
4.1155 |
5.5945 |
4.7747 |
4.8933 |
4.6685 |
| H2 |
1.7601 |
| 1.7608 |
1.0905 |
2.5304 |
3.0657 |
2.1688 |
2.5579 |
2.8088 |
3.0354 |
4.2728 |
4.0637 |
3.4380 |
4.8817 |
4.3475 |
4.7592 |
4.1865 |
| H3 |
1.7556 |
1.7608 |
|
1.0885 |
3.0623 |
2.4987 |
2.1801 |
3.2034 |
2.8988 |
2.3007 |
3.8730 |
3.0950 |
2.8617 |
5.0373 |
4.7944 |
4.5375 |
4.3114 |
| C4 |
1.0894 |
1.0905 |
1.0885 |
| 2.1429 |
2.1535 |
1.5250 |
2.7683 |
2.5740 |
2.8202 |
4.1077 |
3.4630 |
3.1094 |
4.7284 |
4.1547 |
4.2368 |
3.8990 |
| H5 |
2.4425 |
2.5304 |
3.0623 |
2.1429 |
| 1.7468 |
1.0922 |
2.4773 |
2.1429 |
3.8303 |
4.2907 |
3.7577 |
3.4673 |
3.6717 |
2.4417 |
3.0207 |
2.6632 |
| H6 |
2.5133 |
3.0657 |
2.4987 |
2.1535 |
1.7468 |
|
1.0935 |
3.0369 |
2.1488 |
3.1760 |
3.7629 |
2.5783 |
2.7767 |
3.7626 |
3.1017 |
2.5786 |
2.7569 |
| C7 |
2.1659 |
2.1688 |
2.1801 |
1.5250 |
1.0922 |
1.0935 |
| 2.1344 |
1.5306 |
2.8292 |
3.4867 |
2.7884 |
2.5405 |
3.4681 |
2.7463 |
2.7802 |
2.5100 |
| H8 |
3.7400 |
2.5579 |
3.2034 |
2.7683 |
2.4773 |
3.0369 |
2.1344 |
|
1.0944 |
2.4767 |
2.4960 |
3.0509 |
2.1356 |
2.4834 |
2.4834 |
3.0510 |
2.1346 |
| C9 |
3.5080 |
2.8088 |
2.8988 |
2.5740 |
2.1429 |
2.1488 |
1.5306 |
1.0944 |
| 2.1834 |
2.1681 |
2.1664 |
1.5268 |
2.1736 |
2.1743 |
2.1672 |
1.5266 |
| H10 |
3.8428 |
3.0354 |
2.3007 |
2.8202 |
3.8303 |
3.1760 |
2.8292 |
2.4767 |
2.1834 |
| 1.7572 |
1.7627 |
1.0883 |
3.7347 |
4.3216 |
3.7959 |
3.4685 |
| H11 |
5.1471 |
4.2728 |
3.8730 |
4.1077 |
4.2907 |
3.7629 |
3.4867 |
2.4960 |
2.1681 |
1.7572 |
| 1.7616 |
1.0899 |
2.5019 |
3.7234 |
3.0714 |
2.7166 |
| H12 |
4.3144 |
4.0637 |
3.0950 |
3.4630 |
3.7577 |
2.5783 |
2.7884 |
3.0509 |
2.1664 |
1.7627 |
1.7616 |
|
1.0915 |
3.1403 |
3.7964 |
2.6166 |
2.7932 |
| C13 |
4.1155 |
3.4380 |
2.8617 |
3.1094 |
3.4673 |
2.7767 |
2.5405 |
2.1356 |
1.5268 |
1.0883 |
1.0899 |
1.0915 |
| 2.7455 |
3.4652 |
2.7745 |
2.5069 |
| H14 |
5.5945 |
4.8817 |
5.0373 |
4.7284 |
3.6717 |
3.7626 |
3.4681 |
2.4834 |
2.1736 |
3.7347 |
2.5019 |
3.1403 |
2.7455 |
| 1.7625 |
1.7616 |
1.0899 |
| H15 |
4.7747 |
4.3475 |
4.7944 |
4.1547 |
2.4417 |
3.1017 |
2.7463 |
2.4834 |
2.1743 |
4.3216 |
3.7234 |
3.7964 |
3.4652 |
1.7625 |
| 1.7623 |
1.0899 |
| H16 |
4.8933 |
4.7592 |
4.5375 |
4.2368 |
3.0207 |
2.5786 |
2.7802 |
3.0510 |
2.1672 |
3.7959 |
3.0714 |
2.6166 |
2.7745 |
1.7616 |
1.7623 |
|
1.0912 |
| C17 |
4.6685 |
4.1865 |
4.3114 |
3.8990 |
2.6632 |
2.7569 |
2.5100 |
2.1346 |
1.5266 |
3.4685 |
2.7166 |
2.7932 |
2.5069 |
1.0899 |
1.0899 |
1.0912 |
|
Maximum atom distance is 5.5945Å
between atoms H1 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C7 |
C9 |
114.788 |
|
C7 |
C9 |
C13 |
112.387 |
|
C7 |
C9 |
C17 |
110.372 |
|
C13 |
C9 |
C17 |
110.374 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
107.692 |
|
H1 |
C4 |
H3 |
107.440 |
|
H1 |
C4 |
C7 |
110.784 |
|
H2 |
C4 |
H3 |
107.816 |
|
H2 |
C4 |
C7 |
110.943 |
|
H3 |
C4 |
C7 |
111.981 |
|
C4 |
C7 |
H5 |
108.804 |
|
C4 |
C7 |
H6 |
109.555 |
|
H5 |
C7 |
H6 |
106.113 |
|
H5 |
C7 |
C9 |
108.423 |
|
H6 |
C7 |
C9 |
108.801 |
|
C7 |
C9 |
H8 |
107.638 |
|
H8 |
C9 |
C13 |
107.981 |
|
H8 |
C9 |
C17 |
107.919 |
|
C9 |
C13 |
H10 |
112.124 |
|
C9 |
C13 |
H11 |
110.793 |
|
C9 |
C13 |
H12 |
110.566 |
|
C9 |
C17 |
H14 |
111.258 |
|
C9 |
C17 |
H15 |
111.308 |
|
C9 |
C17 |
H16 |
110.664 |
|
H10 |
C13 |
H11 |
107.550 |
|
H10 |
C13 |
H12 |
107.921 |
|
H11 |
C13 |
H12 |
107.714 |
|
H14 |
C17 |
H15 |
107.916 |
|
H14 |
C17 |
H16 |
107.740 |
|
H15 |
C17 |
H16 |
107.801 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.