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Geometry for C4H10O (1-Butanol) 1A' CS

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

B3LYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3547 -0.3457 0.0000   1.3060 -0.4989 0.0000
C2 0.0000 0.3386 0.0000   0.0389 0.3363 0.0000
C3 -1.1701 -0.6450 0.0000   -1.2364 -0.5065 0.0000
C4 -2.5318 0.0480 0.0000   -2.5095 0.3383 0.0000
O5 2.3651 0.6618 0.0000   2.4254 0.3860 0.0000
H6 1.4482 -0.9875 0.8851   1.3253 -1.1472 0.8851
H7 1.4482 -0.9875 -0.8851   1.3253 -1.1472 -0.8851
H8 -0.0592 0.9898 0.8762   0.0548 0.9900 0.8762
H9 -0.0592 0.9898 -0.8762   0.0548 0.9900 -0.8762
H10 -1.0966 -1.2987 0.8744   -1.2384 -1.1643 0.8744
H11 -1.0966 -1.2987 -0.8744   -1.2384 -1.1643 -0.8744
H12 -3.3474 -0.6763 0.0000   -3.4029 -0.2876 0.0000
H13 -2.6507 0.6822 0.8806   -2.5549 0.9820 0.8806
H14 -2.6507 0.6822 -0.8806   -2.5549 0.9820 -0.8806
H15 3.2263 0.2356 0.0000   3.2320 -0.1363 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5177 2.5424 3.9064 1.4269 1.0972 1.0972 2.1331 2.1331 2.7715 2.7715 4.7137 4.2279 4.2279 1.9599
C2 1.5177 1.5286 2.5484 2.3871 2.1538 2.1538 1.0933 1.0933 2.1559 2.1559 3.4979 2.8142 2.8142 3.2280
C3 2.5424 1.5286 1.5280 3.7690 2.7849 2.7849 2.1620 2.1620 1.0942 1.0942 2.1776 2.1747 2.1747 4.4837
C4 3.9064 2.5484 1.5280 4.9352 4.2067 4.2067 2.7872 2.7872 2.1537 2.1537 1.0908 1.0917 1.0917 5.7612
O5 1.4269 2.3871 3.7690 4.9352 2.0843 2.0843 2.5985 2.5985 4.0733 4.0733 5.8671 5.0926 5.0926 0.9609
H6 1.0972 2.1538 2.7849 4.2067 2.0843 1.7701 2.4863 3.0469 2.5637 3.1094 4.8865 4.4260 4.7652 2.3326
H7 1.0972 2.1538 2.7849 4.2067 2.0843 1.7701 3.0469 2.4863 3.1094 2.5637 4.8865 4.7652 4.4260 2.3326
H8 2.1331 1.0933 2.1620 2.7872 2.5985 2.4863 3.0469 1.7524 2.5126 3.0623 3.7889 2.6097 3.1460 3.4830
H9 2.1331 1.0933 2.1620 2.7872 2.5985 3.0469 2.4863 1.7524 3.0623 2.5126 3.7889 3.1460 2.6097 3.4830
H10 2.7715 2.1559 1.0942 2.1537 4.0733 2.5637 3.1094 2.5126 3.0623 1.7488 2.4937 2.5179 3.0692 4.6697
H11 2.7715 2.1559 1.0942 2.1537 4.0733 3.1094 2.5637 3.0623 2.5126 1.7488 2.4937 3.0692 2.5179 4.6697
H12 4.7137 3.4979 2.1776 1.0908 5.8671 4.8865 4.8865 3.7889 3.7889 2.4937 2.4937 1.7625 1.7625 6.6367
H13 4.2279 2.8142 2.1747 1.0917 5.0926 4.4260 4.7652 2.6097 3.1460 2.5179 3.0692 1.7625 1.7613 5.9594
H14 4.2279 2.8142 2.1747 1.0917 5.0926 4.7652 4.4260 3.1460 2.6097 3.0692 2.5179 1.7625 1.7613 5.9594
H15 1.9599 3.2280 4.4837 5.7612 0.9609 2.3326 2.3326 3.4830 3.4830 4.6697 4.6697 6.6367 5.9594 5.9594
Maximum atom distance is 6.6367Å 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 113.147 C2 C1 O5 108.282
C2 C3 C4 112.974
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.474 C1 C2 H9 108.474
C1 O5 H15 108.752 C2 C1 H6 109.865
C2 C1 H7 109.865 C2 C3 H10 109.451
C2 C3 H11 109.451 C3 C2 H8 109.990
C3 C2 H9 109.990 C3 C4 H12 111.418
C3 C4 H13 111.136 C3 C4 H14 111.136
C4 C3 H10 109.320 C4 C3 H11 109.320
O5 C1 H6 110.648 O5 C1 H7 110.648
H6 C1 H7 107.534 H8 C2 H9 106.533
H10 C3 H11 106.092 H12 C4 H13 107.716
H12 C4 H14 107.716 H13 C4 H14 107.538

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