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Geometry for C5H12O (2-Butanol, 3-methyl-) 1A C1

1910171554
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 INChIKey=MXLMTQWGSQIYOW-UHFFFAOYSA-N

mPW1PW91/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5726 -1.1429 0.0730   1.6444 -1.0360 0.0863
H2 -2.5485 -1.0781 -0.4251   2.6150 -0.9115 -0.4108
H3 -1.1080 -2.0956 -0.1987   1.2442 -2.0197 -0.1773
H4 -1.7520 -1.1473 1.1580   1.8211 -1.0185 1.1716
C5 1.6424 1.0557 -0.0477   -1.7083 0.9446 -0.0603
H6 1.3053 2.0069 0.3801   -1.4357 1.9198 0.3592
H7 2.6473 0.8597 0.3515   -2.6990 0.6863 0.3390
H8 1.7230 1.1644 -1.1371   -1.7934 1.0377 -1.1508
O9 1.2378 -1.3302 -0.1373   -1.1471 -1.4102 -0.1270
H10 2.1299 -1.4164 0.2079   -2.0323 -1.5519 0.2175
C11 0.7001 -0.0849 0.3076   -0.6937 -0.1280 0.3072
H12 0.5737 -0.1168 1.4065   -0.5680 -0.1415 1.4066
C13 -0.6890 0.0387 -0.3208   0.6857 0.0811 -0.3200
H14 -0.5402 0.0103 -1.4120   0.5416 0.0329 -1.4111
C15 -1.3622 1.3599 0.0450   1.2695 1.4472 0.0346
H16 -1.4327 1.4782 1.1360   1.3295 1.5799 1.1246
H17 -0.8285 2.2288 -0.3570   0.6805 2.2752 -0.3763
H18 -2.3837 1.3889 -0.3542   2.2877 1.5398 -0.3631
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 O9 H10 C11 H12 C13 H14 C15 H16 H17 H18
C1 1.0976 1.0943 1.0997 3.8968 4.2777 4.6793 4.2011 2.8246 3.7151 2.5179 2.7273 1.5271 2.1450 2.5118 2.8319 3.4795 2.6926
H2 1.0976 1.7781 1.7736 4.7180 5.0018 5.5995 4.8766 3.8056 4.7331 3.4752 3.7453 2.1716 2.4883 2.7517 3.1963 3.7281 2.4735
H3 1.0943 1.7781 1.7762 4.1855 4.7948 4.8102 4.4184 2.4683 3.3332 2.7511 3.0530 2.1784 2.4958 3.4734 3.8287 4.3363 3.7139
H4 1.0997 1.7736 1.7762 4.2224 4.4611 4.9022 4.7631 3.2635 4.0055 2.8044 2.5559 2.1733 3.0681 2.7707 2.6449 3.8139 3.0196
C5 3.8968 4.7180 4.1855 4.2224 1.0961 1.0989 1.0978 2.4216 2.5326 1.5215 2.1521 2.5582 2.7781 3.0214 3.3220 2.7527 4.0515
H6 4.2777 5.0018 4.7948 4.4611 1.0961 1.7658 1.7850 3.3777 3.5254 2.1788 2.4696 2.8884 3.2564 2.7653 2.8892 2.2685 3.8118
H7 4.6793 5.5995 4.8102 4.9022 1.0989 1.7658 1.7784 2.6497 2.3385 2.1646 2.5232 3.5010 3.7405 4.0522 4.2005 3.8023 5.1077
H8 4.2011 4.8766 4.4184 4.7631 1.0978 1.7850 1.7784 2.7309 2.9386 2.1666 3.0712 2.7842 2.5553 3.3097 3.9018 2.8726 4.1867
O9 2.8246 3.8056 2.4683 3.2635 2.4216 3.3777 2.6497 2.7309 0.9604 1.4276 2.0729 2.3707 2.5658 3.7457 4.0792 4.1212 4.5339
H10 3.7151 4.7331 3.3332 4.0055 2.5326 3.5254 2.3385 2.9386 0.9604 1.9563 2.3553 3.2161 3.4335 4.4642 4.6832 4.7285 5.3440
C11 2.5179 3.4752 2.7511 2.8044 1.5215 2.1788 2.1646 2.1666 1.4276 1.9563 1.1066 1.5297 2.1223 2.5317 2.7709 2.8516 3.4813
H12 2.7273 3.7453 3.0530 2.5559 2.1521 2.4696 2.5232 3.0712 2.0729 2.3553 1.1066 2.1453 3.0333 2.7897 2.5774 3.2524 3.7567
C13 1.5271 2.1716 2.1784 2.1733 2.5582 2.8884 3.5010 2.7842 2.3707 3.2161 1.5297 2.1453 1.1016 1.5273 2.1789 2.1949 2.1670
H14 2.1450 2.4883 2.4958 3.0681 2.7781 3.2564 3.7405 2.5553 2.5658 3.4335 2.1223 3.0333 1.1016 2.1494 3.0730 2.4735 2.5334
C15 2.5118 2.7517 3.4734 2.7707 3.0214 2.7653 4.0522 3.3097 3.7457 4.4642 2.5317 2.7897 1.5273 2.1494 1.0997 1.0961 1.0970
H16 2.8319 3.1963 3.8287 2.6449 3.3220 2.8892 4.2005 3.9018 4.0792 4.6832 2.7709 2.5774 2.1789 3.0730 1.0997 1.7769 1.7700
H17 3.4795 3.7281 4.3363 3.8139 2.7527 2.2685 3.8023 2.8726 4.1212 4.7285 2.8516 3.2524 2.1949 2.4735 1.0961 1.7769 1.7675
H18 2.6926 2.4735 3.7139 3.0196 4.0515 3.8118 5.1077 4.1867 4.5339 5.3440 3.4813 3.7567 2.1670 2.5334 1.0970 1.7700 1.7675
Maximum atom distance is 5.5995Å between atoms H2 and H7.
picture of 2-Butanol, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C13 C11 110.918 C1 C13 C15 110.643
C5 C11 O9 110.357 C5 C11 C13 113.952
O9 C11 C13 106.529 C11 C13 C15 111.824
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C13 H14 108.281 H2 C1 H3 108.438
H2 C1 H4 107.637 H2 C1 C13 110.593
H3 C1 H4 108.106 H3 C1 C13 111.341
H4 C1 C13 110.602 C5 C11 H12 108.918
H6 C5 H7 107.115 H6 C5 H8 108.904
H6 C5 C11 111.651 H7 C5 H8 108.116
H7 C5 C11 110.353 H8 C5 C11 110.572
O9 C11 H12 109.107 H10 O9 C11 108.430
C11 C13 H14 106.387 H12 C11 C13 107.853
C13 C15 H16 111.032 C13 C15 H17 112.539
C13 C15 H18 110.250 H14 C13 C15 108.607
H16 C15 H17 108.044 H16 C15 H18 107.365
H17 C15 H18 107.400

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