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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.
picture of Butane, 2-methyl-
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.