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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

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1918 -0.4572 2.1626   0.0609 -2.4685 -0.4572
H2 1.1918 -0.4572 -2.1626   -2.1194 1.2669 -0.4572
H3 0.3376 -1.7306 -1.2887   -0.9412 0.9428 -1.7306
H4 0.3376 -1.7306 1.2887   0.3581 -1.2831 -1.7306
H5 2.0945 -1.7000 -1.2939   -2.4611 0.0617 -1.7000
H6 2.0945 -1.7000 1.2939   -1.1566 -2.1733 -1.7000
H7 0.1879 1.4874 0.8757   0.2792 -0.8510 1.4874
H8 0.1879 1.4874 -0.8757   -0.6037 0.6616 1.4874
H9 -1.5085 -0.3248 -0.8851   0.8567 1.5248 -0.3248
H10 -1.5085 -0.3248 0.8851   1.7490 -0.0039 -0.3248
C11 1.2053 -1.0691 -1.2592   -1.6757 0.4800 -1.0691
C12 1.2053 -1.0691 1.2592   -0.4061 -1.6951 -1.0691
C13 0.0822 0.8427 0.0000   -0.0710 -0.0414 0.8427
C14 -1.3338 0.2953 0.0000   1.1519 0.6723 0.2953
H15 -3.1256 1.0766 0.0000   2.6995 1.5756 1.0766
O16 -2.2258 1.4034 0.0000   1.9223 1.1220 1.4034
H17 2.1404 0.3641 0.0000   -1.8486 -1.0790 0.3641
C18 1.2053 -0.2028 0.0000   -1.0409 -0.6076 -0.2028
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 C11 C12 C13 C14 H15 O16 H17 C18
H1 4.3252 3.7766 1.7649 3.7825 1.7647 2.5388 3.7444 4.0740 2.9902 3.4761 1.0912 2.7564 3.4090 5.0665 4.4518 2.5002 2.1776
H2 4.3252 1.7649 3.7766 1.7647 3.7825 3.7444 2.5388 2.9902 4.0740 1.0912 3.4761 2.7564 3.4090 5.0665 4.4518 2.5002 2.1776
H3 3.7766 1.7649 2.5774 1.7571 3.1237 3.8810 3.2478 2.3553 3.1796 1.0915 2.7717 2.8893 2.9255 4.6406 4.2489 3.0494 2.1789
H4 1.7649 3.7766 2.5774 3.1237 1.7571 3.2478 3.8810 3.1796 2.3553 2.7717 1.0915 2.8893 2.9255 4.6406 4.2489 3.0494 2.1789
H5 3.7825 1.7647 1.7571 3.1237 2.5878 4.3014 3.7376 3.8781 4.4295 1.0909 2.7762 3.4913 4.1723 6.0525 5.4745 2.4366 2.1695
H6 1.7647 3.7825 3.1237 1.7571 2.5878 3.7376 4.3014 4.4295 3.8781 2.7762 1.0909 3.4913 4.1723 6.0525 5.4745 2.4366 2.1695
H7 2.5388 3.7444 3.8810 3.2478 4.3014 3.7376 1.7514 3.0434 2.4823 3.4826 2.7781 1.0925 2.1221 3.4518 2.5690 2.4168 2.1584
H8 3.7444 2.5388 3.2478 3.8810 3.7376 4.3014 1.7514 2.4823 3.0434 2.7781 3.4826 1.0925 2.1221 3.4518 2.5690 2.4168 2.1584
H9 4.0740 2.9902 2.3553 3.1796 3.8781 4.4295 3.0434 2.4823 1.7701 2.8388 3.5379 2.1626 1.0947 2.3156 2.0699 3.8174 2.8571
H10 2.9902 4.0740 3.1796 2.3553 4.4295 3.8781 2.4823 3.0434 1.7701 3.5379 2.8388 2.1626 1.0947 2.3156 2.0699 3.8174 2.8571
C11 3.4761 1.0912 1.0915 2.7717 1.0909 2.7762 3.4826 2.7781 2.8388 3.5379 2.5185 2.5499 3.1455 4.9946 4.4126 2.1247 1.5285
C12 1.0912 3.4761 2.7717 1.0915 2.7762 1.0909 2.7781 3.4826 3.5379 2.8388 2.5185 2.5499 3.1455 4.9946 4.4126 2.1247 1.5285
C13 2.7564 2.7564 2.8893 2.8893 3.4913 3.4913 1.0925 1.0925 2.1626 2.1626 2.5499 2.5499 1.5181 3.2163 2.3751 2.1131 1.5344
C14 3.4090 3.4090 2.9255 2.9255 4.1723 4.1723 2.1221 2.1221 1.0947 1.0947 3.1455 3.1455 1.5181 1.9548 1.4225 3.4749 2.5874
H15 5.0665 5.0665 4.6406 4.6406 6.0525 6.0525 3.4518 3.4518 2.3156 2.3156 4.9946 4.9946 3.2163 1.9548 0.9574 5.3140 4.5159
O16 4.4518 4.4518 4.2489 4.2489 5.4745 5.4745 2.5690 2.5690 2.0699 2.0699 4.4126 4.4126 2.3751 1.4225 0.9574 4.4882 3.7884
H17 2.5002 2.5002 3.0494 3.0494 2.4366 2.4366 2.4168 2.4168 3.8174 3.8174 2.1247 2.1247 2.1131 3.4749 5.3140 4.4882 1.0935
C18 2.1776 2.1776 2.1789 2.1789 2.1695 2.1695 2.1584 2.1584 2.8571 2.8571 1.5285 1.5285 1.5344 2.5874 4.5159 3.7884 1.0935
Maximum atom distance is 6.0525Å 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 110.946 C11 C18 C13 112.718
C12 C18 C13 112.718 C13 C14 O16 107.701
C14 C13 C18 115.914
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C12 H4 107.921 H1 C12 H6 107.944
H1 C12 C18 111.360 H2 C11 H3 107.921
H2 C11 H5 107.944 H2 C11 C18 111.360
H3 C11 H5 107.253 H3 C11 C18 111.453
H4 C12 H6 107.253 H4 C12 C18 111.453
H5 C11 C18 110.734 H6 C12 C18 110.734
H7 C13 H8 106.552 H7 C13 C14 107.637
H7 C13 C18 109.345 H8 C13 C14 107.637
H8 C13 C18 109.345 H9 C14 H10 107.892
H9 C14 C13 110.681 H9 C14 O16 109.947
H10 C14 C13 110.681 H10 C14 O16 109.947
C11 C18 H17 107.086 C12 C18 H17 107.086
C13 C18 H17 105.827 C14 O16 H15 108.876

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