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Geometry for C5H12O (1-Butanol, 3-methyl-) 1A' CS

1910171554
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 INChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.2686 -0.3576 2.1896   -0.1282 -2.5273 -0.3576
H2 1.2686 -0.3576 -2.1896   -2.1288 1.3683 -0.3576
H3 0.4947 -1.7098 -1.3288   -1.0471 0.9560 -1.7098
H4 0.4947 -1.7098 1.3288   0.1669 -1.4080 -1.7098
H5 2.2615 -1.5416 -1.3047   -2.6078 0.1275 -1.5416
H6 2.2615 -1.5416 1.3047   -1.4158 -2.1937 -1.5416
H7 0.0507 1.5090 0.8838   0.3586 -0.8094 1.5090
H8 0.0507 1.5090 -0.8838   -0.4489 0.7631 1.5090
H9 -1.5013 -0.4677 -0.8928   0.9277 1.4800 -0.4677
H10 -1.5013 -0.4677 0.8928   1.7434 -0.1083 -0.4677
C11 1.3159 -0.9755 -1.2778   -1.7543 0.5356 -0.9755
C12 1.3159 -0.9755 1.2778   -0.5868 -1.7378 -0.9755
C13 0.0000 0.8487 0.0000   0.0000 0.0000 0.8487
C14 -1.3831 0.1794 0.0000   1.2304 0.6318 0.1794
H15 -3.2427 0.8175 0.0000   2.8845 1.4813 0.8175
O16 -2.3626 1.2407 0.0000   2.1016 1.0793 1.2407
H17 2.1184 0.5563 0.0000   -1.8844 -0.9677 0.5563
C18 1.2307 -0.1044 0.0000   -1.0947 -0.5622 -0.1044
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 C11 C12 C13 C14 H15 O16 H17 C18
H1 4.3793 3.8479 1.7800 3.8207 1.7807 2.5832 3.7966 4.1456 3.0605 3.5224 1.1025 2.8034 3.4806 5.1504 4.5315 2.5203 2.2046
H2 4.3793 1.7800 3.8479 1.7807 3.8207 3.7966 2.5832 3.0605 4.1456 1.1025 3.5224 2.8034 3.4806 5.1504 4.5315 2.5203 2.2046
H3 3.8479 1.7800 2.6575 1.7749 3.1757 3.9311 3.2796 2.3911 3.2345 1.1027 2.8298 2.9251 2.9768 4.7033 4.3168 3.0882 2.2101
H4 1.7800 3.8479 2.6575 3.1757 1.7749 3.2796 3.9311 3.2345 2.3911 2.8298 1.1027 2.9251 2.9768 4.7033 4.3168 3.0882 2.2101
H5 3.8207 1.7807 1.7749 3.1757 2.6094 4.3570 3.7909 3.9347 4.4879 1.1024 2.8078 3.5398 4.2365 6.1289 5.5521 2.4746 2.1978
H6 1.7807 3.8207 3.1757 1.7749 2.6094 3.7909 4.3570 4.4879 3.9347 2.8078 1.1024 3.5398 4.2365 6.1289 5.5521 2.4746 2.1978
H7 2.5832 3.7966 3.9311 3.2796 4.3570 3.7909 1.7677 3.0778 2.5133 3.5280 2.8158 1.1044 2.1459 3.4793 2.5840 2.4422 2.1855
H8 3.7966 2.5832 3.2796 3.9311 3.7909 4.3570 1.7677 2.5133 3.0778 2.8158 3.5280 1.1044 2.1459 3.4793 2.5840 2.4422 2.1855
H9 4.1456 3.0605 2.3911 3.2345 3.9347 4.4879 3.0778 2.5133 1.7855 2.8884 3.5925 2.1872 1.1090 2.3412 2.1112 3.8663 2.8971
H10 3.0605 4.1456 3.2345 2.3911 4.4879 3.9347 2.5133 3.0778 1.7855 3.5925 2.8884 2.1872 1.1090 2.3412 2.1112 3.8663 2.8971
C11 3.5224 1.1025 1.1027 2.8298 1.1024 2.8078 3.5280 2.8158 2.8884 3.5925 2.5556 2.5869 3.2018 5.0625 4.4806 2.1502 1.5489
C12 1.1025 3.5224 2.8298 1.1027 2.8078 1.1024 2.8158 3.5280 3.5925 2.8884 2.5556 2.5869 3.2018 5.0625 4.4806 2.1502 1.5489
C13 2.8034 2.8034 2.9251 2.9251 3.5398 3.5398 1.1044 1.1044 2.1872 2.1872 2.5869 2.5869 1.5365 3.2428 2.3949 2.1385 1.5565
C14 3.4806 3.4806 2.9768 2.9768 4.2365 4.2365 2.1459 2.1459 1.1090 1.1090 3.2018 3.2018 1.5365 1.9660 1.4441 3.5217 2.6291
H15 5.1504 5.1504 4.7033 4.7033 6.1289 6.1289 3.4793 3.4793 2.3412 2.3412 5.0625 5.0625 3.2428 1.9660 0.9765 5.3674 4.5673
O16 4.5315 4.5315 4.3168 4.3168 5.5521 5.5521 2.5840 2.5840 2.1112 2.1112 4.4806 4.4806 2.3949 1.4441 0.9765 4.5329 3.8367
H17 2.5203 2.5203 3.0882 3.0882 2.4746 2.4746 2.4422 2.4422 3.8663 3.8663 2.1502 2.1502 2.1385 3.5217 5.3674 4.5329 1.1066
C18 2.2046 2.2046 2.2101 2.2101 2.1978 2.1978 2.1855 2.1855 2.8971 2.8971 1.5489 1.5489 1.5565 2.6291 4.5673 3.8367 1.1066
Maximum atom distance is 6.1289Å between atoms H5 and H15.
picture of 1-Butanol, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C11 C18 C12 111.176 C11 C18 C13 112.824
C12 C18 C13 112.824 C13 C14 O16 106.884
C14 C13 C18 116.424
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C12 H4 107.640 H1 C12 H6 107.724
H1 C12 C18 111.390 H2 C11 H3 107.640
H2 C11 H5 107.724 H2 C11 C18 111.390
H3 C11 H5 107.201 H3 C11 C18 111.816
H4 C12 H6 107.201 H4 C12 C18 111.816
H5 C11 C18 110.861 H6 C12 C18 110.861
H7 C13 H8 106.310 H7 C13 C14 107.563
H7 C13 C18 109.255 H8 C13 C14 107.563
H8 C13 C18 109.255 H9 C14 H10 107.228
H9 C14 C13 110.497 H9 C14 O16 110.886
H10 C14 C13 110.497 H10 C14 O16 110.886
C11 C18 H17 106.957 C12 C18 H17 106.957
C13 C18 H17 105.588 C14 O16 H15 107.028

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