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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

BLYP/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.9754 -0.5842 0.3185   2.9700 -0.6053 0.3297
H2 -2.2448 -0.0552 -1.2200   2.2490 -0.0701 -1.2113
H3 -2.2092 1.0181 0.2043   2.2155 1.0025 0.2136
C4 -2.1258 -0.0330 -0.1212   2.1260 -0.0478 -0.1130
H5 -0.7826 -1.7382 0.0307   0.7702 -1.7436 0.0325
H6 -0.6797 -0.6271 1.4079   0.6698 -0.6328 1.4100
C7 -0.7763 -0.6647 0.3038   0.7704 -0.6704 0.3064
H8 0.3441 -0.0043 -1.4335   -0.3386 -0.0009 -1.4349
C9 0.4866 -0.0028 -0.3321   -0.4853 0.0008 -0.3340
H10 -0.1882 2.1018 -0.1490   0.2035 2.1005 -0.1467
H11 1.5731 1.9147 -0.3412   -1.5584 1.9259 -0.3460
H12 0.8022 1.5262 1.2209   -0.7962 1.5309 1.2188
C13 0.6748 1.4711 0.1235   -0.6649 1.4757 0.1219
H14 2.6534 -0.3994 -0.4919   -2.6542 -0.3805 -0.5025
H15 1.6564 -1.8770 -0.3741   -1.6680 -1.8651 -0.3819
H16 1.9424 -0.8733 1.0749   -1.9526 -0.8604 1.0667
C17 1.7588 -0.8376 -0.0152   -1.7645 -0.8252 -0.0226
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 H6 C7 H8 C9 H10 H11 H12 C13 H14 H15 H16 C17
H1 1.7834 1.7798 1.1041 2.4946 2.5414 2.2006 3.7981 3.5702 3.8989 5.2315 4.4202 4.1936 5.6898 4.8584 4.9839 4.7527
H2 1.7834 1.7837 1.1054 2.5563 3.1116 2.2022 2.5982 2.8725 3.1669 4.3851 4.2121 3.5578 4.9639 4.3878 4.8443 4.2534
H3 1.7798 1.7837 1.1035 3.1085 2.5485 2.2125 3.2011 2.9321 2.3202 3.9252 3.2187 2.9205 5.1126 4.8640 4.6444 4.3859
C4 1.1041 1.1054 1.1035 2.1760 2.1869 1.5495 2.7971 2.6211 2.8831 4.1862 3.5785 3.1884 4.8075 4.2154 4.3228 3.9685
H5 2.4946 2.5563 3.1085 2.1760 1.7725 1.1077 2.5338 2.1804 3.8899 4.3624 3.8189 3.5259 3.7244 2.4762 3.0436 2.6966
H6 2.5414 3.1116 2.5485 2.1869 1.7725 1.1089 3.0838 2.1857 3.1799 3.8203 2.6205 2.8083 3.8432 3.1929 2.6545 2.8312
C7 2.2006 2.2022 2.2125 1.5495 1.1077 1.1089 2.1703 1.5612 2.8644 3.5481 2.8518 2.5884 3.5307 2.8013 2.8336 2.5609
H8 3.7981 2.5982 3.2011 2.7971 2.5338 3.0838 2.1703 1.1106 2.5237 2.5270 3.0980 2.1703 2.5250 2.5202 3.0987 2.1696
C9 3.5702 2.8725 2.9321 2.6211 2.1804 2.1857 1.5612 1.1106 2.2177 2.2039 2.2021 1.5541 2.2086 2.2097 2.2038 1.5543
H10 3.8989 3.1669 2.3202 2.8831 3.8899 3.1799 2.8644 2.5237 2.2177 1.7817 1.7857 1.1031 3.8011 4.3913 3.8585 3.5282
H11 5.2315 4.3851 3.9252 4.1862 4.3624 3.8203 3.5481 2.5270 2.2039 1.7817 1.7848 1.1044 2.5582 3.7927 3.1487 2.7777
H12 4.4202 4.2121 3.2187 3.5785 3.8189 2.6205 2.8518 3.0980 2.2021 1.7857 1.7848 1.1061 3.1731 3.8542 2.6606 2.8337
C13 4.1936 3.5578 2.9205 3.1884 3.5259 2.8083 2.5884 2.1703 1.5541 1.1031 1.1044 1.1061 2.7915 3.5243 2.8298 2.5542
H14 5.6898 4.9639 5.1126 4.8075 3.7244 3.8432 3.5307 2.5250 2.2086 3.8011 2.5582 3.1731 2.7915 1.7864 1.7846 1.1043
H15 4.8584 4.3878 4.8640 4.2154 2.4762 3.1929 2.8013 2.5202 2.2097 4.3913 3.7927 3.8542 3.5243 1.7864 1.7857 1.1044
H16 4.9839 4.8443 4.6444 4.3228 3.0436 2.6545 2.8336 3.0987 2.2038 3.8585 3.1487 2.6606 2.8298 1.7846 1.7857 1.1060
C17 4.7527 4.2534 4.3859 3.9685 2.6966 2.8312 2.5609 2.1696 1.5543 3.5282 2.7777 2.8337 2.5542 1.1043 1.1044 1.1060
Maximum atom distance is 5.6898Å 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 114.828 C7 C9 C13 112.372
C7 C9 C17 110.567 C13 C9 C17 110.513
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 107.645 H1 C4 H3 107.454
H1 C4 C7 110.937 H2 C4 H3 107.709
H2 C4 C7 110.990 H3 C4 C7 111.913
C4 C7 H5 108.814 C4 C7 H6 109.582
H5 C7 H6 106.195 H5 C7 C9 108.362
H6 C7 C9 108.706 C7 C9 H8 107.439
H8 C9 C13 107.910 H8 C9 C17 107.850
C9 C13 H10 112.030 C9 C13 H11 110.859
C9 C13 H12 110.611 C9 C17 H14 111.222
C9 C17 H15 111.302 C9 C17 H16 110.745
H10 C13 H11 107.626 H10 C13 H12 107.857
H11 C13 H12 107.683 H14 C17 H15 107.952
H14 C17 H16 107.686 H15 C17 H16 107.775

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