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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/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.9964 -0.5778 0.3248   2.9909 -0.6000 0.3358
H2 -2.2541 -0.0793 -1.2337   2.2581 -0.0956 -1.2252
H3 -2.2141 1.0306 0.1788   2.2210 1.0142 0.1874
C4 -2.1463 -0.0309 -0.1312   2.1465 -0.0467 -0.1231
H5 -0.7940 -1.7500 0.0533   0.7808 -1.7559 0.0558
H6 -0.6982 -0.6077 1.4283   0.6883 -0.6132 1.4308
C7 -0.7863 -0.6704 0.3212   0.7801 -0.6762 0.3240
H8 0.3432 -0.0023 -1.4447   -0.3378 0.0006 -1.4459
C9 0.4886 -0.0021 -0.3389   -0.4874 0.0016 -0.3407
H10 -0.1862 2.1121 -0.1495   0.2023 2.1107 -0.1482
H11 1.5882 1.9240 -0.3469   -1.5727 1.9357 -0.3523
H12 0.8151 1.5382 1.2290   -0.8084 1.5438 1.2263
C13 0.6863 1.4884 0.1288   -0.6758 1.4934 0.1266
H14 2.6672 -0.4077 -0.5054   -2.6682 -0.3879 -0.5155
H15 1.6593 -1.8918 -0.3843   -1.6718 -1.8795 -0.3910
H16 1.9588 -0.8862 1.0756   -1.9693 -0.8720 1.0680
C17 1.7761 -0.8520 -0.0175   -1.7823 -0.8389 -0.0244
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 H6 C7 H8 C9 H10 H11 H12 C13 H14 H15 H16 C17
H1 1.7967 1.7945 1.1089 2.5097 2.5497 2.2121 3.8230 3.5941 3.9190 5.2659 4.4523 4.2274 5.7267 4.8893 5.0213 4.7927
H2 1.7967 1.7969 1.1088 2.5651 3.1283 2.2185 2.6070 2.8861 3.2023 4.4230 4.2546 3.6001 4.9857 4.3957 4.8716 4.2800
H3 1.7945 1.7969 1.1079 3.1248 2.5580 2.2253 3.2004 2.9393 2.3217 3.9411 3.2461 2.9368 5.1346 4.8848 4.6788 4.4164
C4 1.1089 1.1088 1.1079 2.1950 2.2049 1.5694 2.8149 2.6432 2.9043 4.2207 3.6169 3.2249 4.8426 4.2438 4.3634 4.0090
H5 2.5097 2.5651 3.1248 2.1950 1.7902 1.1124 2.5674 2.2032 3.9149 4.3970 3.8450 3.5616 3.7541 2.4960 3.0609 2.7234
H6 2.5497 3.1283 2.5580 2.2049 1.7902 1.1124 3.1153 2.2132 3.1857 3.8455 2.6333 2.8283 3.8865 3.2392 2.6947 2.8761
C7 2.2121 2.2185 2.2253 1.5694 1.1124 1.1124 2.2001 1.5836 2.8851 3.5799 2.8751 2.6203 3.5607 2.8233 2.8550 2.5911
H8 3.8230 2.6070 3.2004 2.8149 2.5674 3.1153 2.2001 1.1153 2.5354 2.5428 3.1215 2.1945 2.5392 2.5352 3.1214 2.1936
C9 3.5941 2.8861 2.9393 2.6432 2.2032 2.2132 1.5836 1.1153 2.2274 2.2179 2.2220 1.5746 2.2222 2.2234 2.2235 1.5758
H10 3.9190 3.2023 2.3217 2.9043 3.9149 3.1857 2.8851 2.5354 2.2274 1.7952 1.7978 1.1080 3.8233 4.4150 3.8848 3.5572
H11 5.2659 4.4230 3.9411 4.2207 4.3970 3.8455 3.5799 2.5428 2.2179 1.7952 1.7972 1.1088 2.5741 3.8167 3.1714 2.8018
H12 4.4523 4.2546 3.2461 3.6169 3.8450 2.6333 2.8751 3.1215 2.2220 1.7978 1.7972 1.1088 3.1975 3.8833 2.6850 2.8619
C13 4.2274 3.6001 2.9368 3.2249 3.5616 2.8283 2.6203 2.1945 1.5746 1.1080 1.1088 1.1088 2.8144 3.5547 2.8556 2.5859
H14 5.7267 4.9857 5.1346 4.8426 3.7541 3.8865 3.5607 2.5392 2.2222 3.8233 2.5741 3.1975 2.8144 1.7981 1.7973 1.1088
H15 4.8893 4.3957 4.8848 4.2438 2.4960 3.2392 2.8233 2.5352 2.2234 4.4150 3.8167 3.8833 3.5547 1.7981 1.7978 1.1088
H16 5.0213 4.8716 4.6788 4.3634 3.0609 2.6947 2.8550 3.1214 2.2235 3.8848 3.1714 2.6850 2.8556 1.7973 1.7978 1.1089
C17 4.7927 4.2800 4.4164 4.0090 2.7234 2.8761 2.5911 2.1936 1.5758 3.5572 2.8018 2.8619 2.5859 1.1088 1.1088 1.1089
Maximum atom distance is 5.7267Å 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 113.926 C7 C9 C13 112.132
C7 C9 C17 110.192 C13 C9 C17 110.330
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 108.222 H1 C4 H3 108.088
H1 C4 C7 110.175 H2 C4 H3 108.306
H2 C4 C7 110.679 H3 C4 C7 111.271
C4 C7 H5 108.665 C4 C7 H6 109.426
H5 C7 H6 107.157 H5 C7 C9 108.343
H6 C7 C9 109.103 C7 C9 H8 107.950
H8 C9 C13 108.120 H8 C9 C17 107.977
C9 C13 H10 111.062 C9 C13 H11 110.276
C9 C13 H12 110.593 C9 C17 H14 110.531
C9 C17 H15 110.630 C9 C17 H16 110.626
H10 C13 H11 108.159 H10 C13 H12 108.386
H11 C13 H12 108.274 H14 C17 H15 108.358
H14 C17 H16 108.282 H15 C17 H16 108.331

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