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Geometry for C4H10O (1-Butanol) 1A C1

1910171554
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N

wB97X-D/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4328 0.5149 0.2312   -1.4428 0.5005 0.1987
C2 -0.0013 0.6935 -0.2262   -0.0065 0.6856 -0.2491
C3 -0.9580 -0.3437 0.3505   0.9590 -0.3174 0.3718
C4 -2.3896 -0.1455 -0.1315   2.3928 -0.1136 -0.1013
O5 1.9174 -0.7225 -0.2580   -1.9035 -0.7596 -0.2542
H6 2.0409 1.3451 -0.1459   -2.0588 1.3086 -0.2121
H7 1.4738 0.5424 1.3275   -1.4963 0.5636 1.2930
H8 -0.3294 1.6962 0.0614   0.3036 1.7021 0.0085
H9 -0.0261 0.6511 -1.3181   0.0311 0.6075 -1.3387
H10 -0.9273 -0.2892 1.4423   0.9154 -0.2273 1.4608
H11 -0.6097 -1.3401 0.0774   0.6286 -1.3274 0.1283
H12 -3.0578 -0.8950 0.2931   3.0672 -0.8384 0.3550
H13 -2.7683 0.8385 0.1515   2.7538 0.8848 0.1529
H14 -2.4499 -0.2240 -1.2183   2.4663 -0.2270 -1.1842
H15 2.8115 -0.8601 0.0500   -2.7989 -0.9004 0.0487
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5158 2.5431 3.8960 1.4161 1.0960 1.0974 2.1283 2.1324 2.7719 2.7635 4.7071 4.2144 4.2098 1.9555
C2 1.5158 1.5244 2.5332 2.3848 2.1451 2.1477 1.0935 1.0930 2.1464 2.1443 3.4835 2.7965 2.7968 3.2252
C3 2.5431 1.5244 1.5236 2.9634 3.4774 2.7665 2.1540 2.1546 1.0936 1.0903 2.1717 2.1713 2.1682 3.8166
C4 3.8960 2.5332 1.5236 4.3473 4.6746 4.1867 2.7701 2.7621 2.1531 2.1538 1.0901 1.0916 1.0913 5.2531
O5 1.4161 2.3848 2.9634 4.3473 2.0744 2.0762 3.3166 2.6053 3.3423 2.6230 5.0085 4.9558 4.4993 0.9557
H6 1.0960 2.1451 3.4774 4.6746 2.0744 1.7711 2.4051 2.4755 3.7421 3.7797 5.5863 4.8450 4.8764 2.3442
H7 1.0974 2.1477 2.7665 4.1867 2.0762 1.7711 2.4871 3.0431 2.5437 3.0737 4.8653 4.4121 4.7396 2.3213
H8 2.1283 1.0935 2.1540 2.7701 3.3166 2.4051 2.4871 1.7570 2.4912 3.0493 3.7699 2.5869 3.1339 4.0496
H9 2.1324 1.0930 2.1546 2.7621 2.6053 2.4755 3.0431 1.7570 3.0522 2.5006 3.7653 3.1169 2.5789 3.4939
H10 2.7719 2.1464 1.0936 2.1531 3.3423 3.7421 2.5437 2.4912 3.0522 1.7516 2.4953 2.5153 3.0661 4.0303
H11 2.7635 2.1443 1.0903 2.1538 2.6230 3.7797 3.0737 3.0493 2.5006 1.7516 2.4975 3.0678 2.5121 3.4549
H12 4.7071 3.4835 2.1717 1.0901 5.0085 5.5863 4.8653 3.7699 3.7653 2.4953 2.4975 1.7631 1.7618 5.8744
H13 4.2144 2.7965 2.1713 1.0916 4.9558 4.8450 4.4121 2.5869 3.1169 2.5153 3.0678 1.7631 1.7626 5.8335
H14 4.2098 2.7968 2.1682 1.0913 4.4993 4.8764 4.7396 3.1339 2.5789 3.0661 2.5121 1.7618 1.7626 5.4493
H15 1.9555 3.2252 3.8166 5.2531 0.9557 2.3442 2.3213 4.0496 3.4939 4.0303 3.4549 5.8744 5.8335 5.4493
Maximum atom distance is 5.8744Å between atoms H12 and H15.
picture of 1-Butanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 113.544 C2 C1 O5 108.812
C2 C3 C4 112.429
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.216 C1 C2 H9 108.560
C1 O5 H15 109.543 C2 C1 H6 109.379
C2 C1 H7 109.499 C2 C3 H10 109.036
C2 C3 H11 109.063 C3 C2 H8 109.640
C3 C2 H9 109.712 C3 C4 H12 111.299
C3 C4 H13 111.173 C3 C4 H14 110.952
C4 C3 H10 109.617 C4 C3 H11 109.865
O5 C1 H6 110.689 O5 C1 H7 110.747
H6 C1 H7 107.694 H8 C2 H9 106.946
H10 C3 H11 106.659 H12 C4 H13 107.825
H12 C4 H14 107.734 H13 C4 H14 107.692

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