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Geometry for C5H12S (1-Butanethiol, 2-methyl-) 1A C1

1910171554
InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 INChIKey=WGQKBCSACFQGQY-UHFFFAOYSA-N

HF/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0250 1.9190 -0.0069   0.0559 1.9183 -0.0238
H2 -0.9940 2.0936 -0.3371   -0.9636 2.1066 -0.3448
H3 0.0899 2.1741 1.0466   0.1362 2.1811 1.0268
H4 0.6810 2.5845 -0.5592   0.7167 2.5683 -0.5887
S5 -2.2095 -0.4178 -0.1835   -2.2178 -0.3833 -0.1568
H6 -2.7113 -1.3668 0.6022   -2.7265 -1.3173 0.6423
C7 -0.5351 -0.5243 0.4890   -0.5383 -0.5114 0.4991
H8 -0.5348 -0.2907 1.5529   -0.5230 -0.2688 1.5609
H9 -0.1647 -1.5415 0.3858   -0.1855 -1.5353 0.4008
C10 0.4348 0.4453 -0.2367   0.4394 0.4361 -0.2450
H11 0.3819 0.2425 -1.3072   0.3719 0.2252 -1.3131
C12 2.5203 -1.1102 -0.2252   2.4995 -1.1529 -0.2419
H13 3.5685 -1.1499 0.0563   3.5498 -1.2073 0.0289
H14 2.0187 -1.9542 0.2363   1.9892 -1.9847 0.2321
H15 2.4549 -1.2234 -1.3033   2.4208 -1.2742 -1.3183
C16 1.9043 0.2311 0.2208   1.9100 0.2020 0.1988
H17 2.5082 1.0387 -0.1882   2.5226 0.9962 -0.2234
H18 1.9581 0.3121 1.3050   1.9766 0.2912 1.2817
Atom - Atom Distances (Å)
  C1 H2 H3 H4 S5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16 H17 H18
C1 1.0853 1.0859 1.0855 3.2380 4.3191 2.5553 2.7622 3.4879 1.5468 2.1515 3.9308 4.6882 4.3631 4.1785 2.5363 2.6409 2.8356
H2 1.0853 1.7595 1.7596 2.7943 3.9756 2.7833 3.0771 3.7980 2.1837 2.5022 4.7569 5.6118 5.0784 4.8817 3.4901 3.6607 3.8191
H3 1.0859 1.7595 1.7597 3.6767 4.5367 2.8254 2.5927 3.7825 2.1805 3.0588 4.2791 4.9122 4.6281 4.7600 2.7837 2.9431 2.6502
H4 1.0855 1.7596 1.7597 4.1845 5.3356 3.4990 3.7692 4.3165 2.1774 2.4767 4.1408 4.7605 4.7982 4.2662 2.7647 2.4220 3.2048
S5 3.2380 2.7943 3.6767 4.1845 1.3303 1.8076 2.4158 2.4017 2.7821 2.9006 4.7804 5.8291 4.5182 4.8641 4.1843 4.9375 4.4852
H6 4.3191 3.9756 4.5367 5.3356 1.3303 2.3363 2.6074 2.5618 3.7262 3.9753 5.3028 6.3071 4.7803 5.5082 4.8992 5.8012 5.0115
C7 2.5553 2.7833 2.8254 3.4990 1.8076 2.3363 1.0893 1.0874 1.5516 2.1576 3.1920 4.1735 2.9377 3.5554 2.5677 3.4876 2.7534
H8 2.7622 3.0771 2.5927 3.7692 2.4158 2.6074 1.0893 1.7503 2.1644 3.0504 3.6287 4.4514 3.3198 4.2387 2.8278 3.7496 2.5767
H9 3.4879 3.7980 3.7825 4.3165 2.4017 2.5618 1.0874 1.7503 2.1666 2.5194 2.7872 3.7680 2.2270 3.1331 2.7295 3.7592 2.9642
C10 1.5468 2.1837 2.1805 2.1774 2.7821 3.7262 1.5516 2.1644 2.1666 1.0908 2.6018 3.5285 2.9138 2.8290 1.5539 2.1573 2.1714
H11 2.1515 2.5022 3.0588 2.4767 2.9006 3.9753 2.1576 3.0504 2.5194 1.0908 2.7520 3.7353 3.1444 2.5389 2.1570 2.5313 3.0517
C12 3.9308 4.7569 4.2791 4.1408 4.7804 5.3028 3.1920 3.6287 2.7872 2.6018 2.7520 1.0860 1.0849 1.0860 1.5419 2.1493 2.1635
H13 4.6882 5.6118 4.9122 4.7605 5.8291 6.3071 4.1735 4.4514 3.7680 3.5285 3.7353 1.0860 1.7553 1.7590 2.1688 2.4442 2.5080
H14 4.3631 5.0784 4.6281 4.7982 4.5182 4.7803 2.9377 3.3198 2.2270 2.9138 3.1444 1.0849 1.7553 1.7592 2.1884 3.0623 2.5064
H15 4.1785 4.8817 4.7600 4.2662 4.8641 5.5082 3.5554 4.2387 3.1331 2.8290 2.5389 1.0860 1.7590 1.7592 2.1775 2.5226 3.0672
C16 2.5363 3.4901 2.7837 2.7647 4.1843 4.8992 2.5677 2.8278 2.7295 1.5539 2.1570 1.5419 2.1688 2.1884 2.1775 1.0882 1.0886
H17 2.6409 3.6607 2.9431 2.4220 4.9375 5.8012 3.4876 3.7496 3.7592 2.1573 2.5313 2.1493 2.4442 3.0623 2.5226 1.0882 1.7494
H18 2.8356 3.8191 2.6502 3.2048 4.4852 5.0115 2.7534 2.5767 2.9642 2.1714 3.0517 2.1635 2.5080 2.5064 3.0672 1.0886 1.7494
Maximum atom distance is 6.3071Å between atoms H6 and H13.
picture of 1-Butanethiol, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C10 C7 111.121 C1 C10 C16 109.764
S5 C7 C10 111.602 C7 C10 C16 111.550
C10 C16 C12 114.366
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C10 H11 108.061 H2 C1 H3 108.271
H2 C1 H4 108.304 H2 C1 C10 110.908
H3 C1 H4 108.270 H3 C1 C10 110.609
H4 C1 C10 110.391 S5 C7 H8 110.548
S5 C7 H9 109.596 H6 S5 C7 95.025
C7 C10 H11 108.209 H8 C7 H9 107.052
H8 C7 C10 108.824 H9 C7 C10 109.099
C10 C16 H17 108.174 C10 C16 H18 109.247
H11 C10 C16 108.007 C12 C16 H17 108.372
C12 C16 H18 109.454 H13 C12 H14 107.913
H13 C12 H15 108.158 H13 C12 C16 110.024
H14 C12 H15 108.263 H14 C12 C16 111.653
H15 C12 C16 110.715 H17 C16 H18 106.961

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