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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

B2PLYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.9291 -0.6092 0.2990   -2.9347 -0.5872 0.2880
H2 -2.2065 -0.0049 -1.1970   -2.2020 0.0120 -1.2052
H3 -2.1776 0.9867 0.2666   -2.1711 1.0029 0.2588
C4 -2.0903 -0.0368 -0.1085   -2.0901 -0.0210 -0.1163
H5 -0.7640 -1.7308 -0.0224   -0.7769 -1.7250 -0.0257
H6 -0.6519 -0.6725 1.3743   -0.6620 -0.6680 1.3717
C7 -0.7550 -0.6765 0.2810   -0.7610 -0.6709 0.2780
H8 0.3525 -0.0043 -1.4251   0.3578 -0.0065 -1.4238
C9 0.4817 -0.0031 -0.3336   0.4829 -0.0066 -0.3318
H10 -0.2212 2.0660 -0.1676   -0.2051 2.0677 -0.1679
H11 1.5313 1.9042 -0.3167   1.5467 1.8927 -0.3105
H12 0.7355 1.5060 1.2126   0.7423 1.5001 1.2157
C13 0.6362 1.4521 0.1223   0.6466 1.4473 0.1250
H14 2.6311 -0.3570 -0.4710   2.6301 -0.3766 -0.4614
H15 1.6659 -1.8375 -0.3598   1.6533 -1.8498 -0.3542
H16 1.9175 -0.8337 1.0761   1.9071 -0.8484 1.0830
C17 1.7468 -0.8046 -0.0060   1.7407 -0.8177 0.0002
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 H6 C7 H8 C9 H10 H11 H12 C13 H14 H15 H16 C17
H1 1.7679 1.7643 1.0942 2.4595 2.5192 2.1753 3.7560 3.5216 3.8350 5.1567 4.3288 4.1221 5.6189 4.8017 4.9136 4.6899
H2 1.7679 1.7681 1.0952 2.5376 3.0781 2.1778 2.5692 2.8235 3.0479 4.2884 4.0920 3.4560 4.9044 4.3652 4.7813 4.2055
H3 1.7643 1.7681 1.0935 3.0767 2.5115 2.1887 3.2008 2.9003 2.2762 3.8650 3.1065 2.8556 5.0471 4.8104 4.5539 4.3225
C4 1.0942 1.0952 1.0935 2.1532 2.1615 1.5311 2.7753 2.5821 2.8141 4.1143 3.4801 3.1151 4.7461 4.1731 4.2545 3.9146
H5 2.4595 2.5376 3.0767 2.1532 1.7559 1.0971 2.4890 2.1526 3.8382 4.3091 3.7750 3.4803 3.6899 2.4555 3.0334 2.6763
H6 2.5192 3.0781 2.5115 2.1615 1.7559 1.0982 3.0483 2.1564 3.1722 3.7769 2.5878 2.7822 3.7793 3.1203 2.5916 2.7707
C7 2.1753 2.1778 2.1887 1.5311 1.0971 1.0982 2.1422 1.5364 2.8298 3.4992 2.8022 2.5478 3.4832 2.7602 2.7926 2.5214
H8 3.7560 2.5692 3.2008 2.7753 2.4890 3.0483 2.1422 1.0991 2.4893 2.5021 3.0634 2.1438 2.4953 2.4941 3.0648 2.1443
C9 3.5216 2.8235 2.9003 2.5821 2.1526 2.1564 1.5364 1.0991 2.1915 2.1771 2.1753 1.5327 2.1826 2.1836 2.1768 1.5330
H10 3.8350 3.0479 2.2762 2.8141 3.8382 3.1722 2.8298 2.4893 2.1915 1.7663 1.7703 1.0936 3.7548 4.3400 3.8117 3.4842
H11 5.1567 4.2884 3.8650 4.1143 4.3091 3.7769 3.4992 2.5021 2.1771 1.7663 1.7693 1.0947 2.5192 3.7443 3.0960 2.7350
H12 4.3288 4.0920 3.1065 3.4801 3.7750 2.5878 2.8022 3.0634 2.1753 1.7703 1.7693 1.0962 3.1462 3.8101 2.6248 2.8011
C13 4.1221 3.4560 2.8556 3.1151 3.4803 2.7822 2.5478 2.1438 1.5327 1.0936 1.0947 1.0962 2.7577 3.4805 2.7886 2.5185
H14 5.6189 4.9044 5.0471 4.7461 3.6899 3.7793 3.4832 2.4953 2.1826 3.7548 2.5192 3.1462 2.7577 1.7708 1.7692 1.0947
H15 4.8017 4.3652 4.8104 4.1731 2.4555 3.1203 2.7602 2.4941 2.1836 4.3400 3.7443 3.8101 3.4805 1.7708 1.7700 1.0948
H16 4.9136 4.7813 4.5539 4.2545 3.0334 2.5916 2.7926 3.0648 2.1768 3.8117 3.0960 2.6248 2.7886 1.7692 1.7700 1.0959
C17 4.6899 4.2055 4.3225 3.9146 2.6763 2.7707 2.5214 2.1443 1.5330 3.4842 2.7350 2.8011 2.5185 1.0947 1.0948 1.0959
Maximum atom distance is 5.6189Å 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 114.653 C7 C9 C13 112.228
C7 C9 C17 110.463 C13 C9 C17 110.469
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 107.703 H1 C4 H3 107.501
H1 C4 C7 110.810 H2 C4 H3 107.772
H2 C4 C7 110.948 H3 C4 C7 111.924
C4 C7 H5 108.905 C4 C7 H6 109.488
H5 C7 H6 106.235 H5 C7 C9 108.497
H6 C7 C9 108.728 C7 C9 H8 107.586
H8 C9 C13 107.951 H8 C9 C17 107.975
C9 C13 H10 112.034 C9 C13 H11 110.806
C9 C13 H12 110.584 C9 C17 H14 111.228
C9 C17 H15 111.298 C9 C17 H16 110.692
H10 C13 H11 107.635 H10 C13 H12 107.889
H11 C13 H12 107.724 H14 C17 H15 107.950
H14 C17 H16 107.727 H15 C17 H16 107.790

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.