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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.
picture of Butane, 2-methyl-
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.