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Geometry for C5H12S (1-Butanethiol, 3-methyl-) 1A' C1

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

B1B95/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6461 -0.4016 0.0000   -1.4014 -0.8635 -0.4016
H2 2.5802 0.1872 0.0000   -2.1967 -1.3535 0.1872
S3 -2.1978 1.3177 0.0000   1.8711 1.1529 1.3177
H4 -3.2413 0.4507 0.0000   2.7595 1.7003 0.4507
C5 -0.9373 0.0006 0.0000   0.7980 0.4917 0.0006
C6 0.4771 0.6308 0.0000   -0.4062 -0.2503 0.6308
C7 1.6461 -1.2802 1.2759   -0.7321 -1.9497 -1.2802
C8 1.6461 -1.2802 -1.2759   -2.0707 0.2227 -1.2802
H9 -1.0505 -0.6424 0.8874   1.3598 -0.2044 -0.6424
H10 -1.0505 -0.6424 -0.8874   0.4288 1.3065 -0.6424
H11 0.5813 1.2769 -0.8859   -0.9596 0.4493 1.2769
H12 0.5813 1.2769 0.8859   -0.0301 -1.0592 1.2769
H13 2.5357 -1.9234 -1.2954   -2.8383 -0.2273 -1.9234
H14 2.5357 -1.9234 1.2954   -1.4792 -2.4330 -1.9234
H15 0.7591 -1.9255 1.3089   0.0404 -1.5125 -1.9255
H16 0.7591 -1.9255 -1.3089   -1.3329 0.7161 -1.9255
H17 1.6526 -0.6544 2.1780   -0.2644 -2.7212 -0.6544
H18 1.6526 -0.6544 -2.1780   -2.5495 0.9873 -0.6544
Atom - Atom Distances (Å)
  C1 H2 S3 H4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.1041 4.2108 4.9611 2.6145 1.5595 1.5492 1.5492 2.8490 2.8490 2.1762 2.1762 2.1876 2.1876 2.1960 2.1960 2.1926 2.1926
H2 1.1041 4.9099 5.8274 3.5224 2.1494 2.1572 2.1572 3.8285 3.8285 2.4430 2.4430 2.4768 2.4768 3.0811 3.0811 2.5124 2.5124
S3 4.2108 4.9099 1.3567 1.8231 2.7617 4.8117 4.8117 2.4384 2.4384 2.9171 2.9171 5.8812 5.8812 4.5798 4.5798 4.8434 4.8434
H4 4.9611 5.8274 1.3567 2.3475 3.7228 5.3395 5.3395 2.6042 2.6042 4.0099 4.0099 6.3787 6.3787 4.8334 4.8334 5.4694 5.4694
C5 2.6145 3.5224 1.8231 2.3475 1.5485 3.1531 3.1531 1.1016 1.1016 2.1725 2.1725 4.1762 4.1762 2.8810 2.8810 3.4468 3.4468
C6 1.5595 2.1494 2.7617 3.7228 1.5485 2.5780 2.5780 2.1776 2.1776 1.1015 1.1015 3.5269 3.5269 2.8857 2.8857 2.7887 2.7887
C7 1.5492 2.1572 4.8117 5.3395 3.1531 2.5780 2.5517 2.7981 3.5154 3.5137 2.7973 2.7958 1.0979 1.0974 2.8079 1.0980 3.5101
C8 1.5492 2.1572 4.8117 5.3395 3.1531 2.5780 2.5517 3.5154 2.7981 2.7973 3.5137 1.0979 2.7958 2.8079 1.0974 3.5101 1.0980
H9 2.8490 3.8285 2.4384 2.6042 1.1016 2.1776 2.7981 3.5154 1.7747 3.0807 2.5192 4.3893 3.8299 2.2580 3.1216 2.9954 4.0869
H10 2.8490 3.8285 2.4384 2.6042 1.1016 2.1776 3.5154 2.7981 1.7747 2.5192 3.0807 3.8299 4.3893 3.1216 2.2580 4.0869 2.9954
H11 2.1762 2.4430 2.9171 4.0099 2.1725 1.1015 3.5137 2.7973 3.0807 2.5192 1.7719 3.7722 4.3382 3.8864 3.2351 3.7769 2.5587
H12 2.1762 2.4430 2.9171 4.0099 2.1725 1.1015 2.7973 3.5137 2.5192 3.0807 1.7719 4.3382 3.7722 3.2351 3.8864 2.5587 3.7769
H13 2.1876 2.4768 5.8812 6.3787 4.1762 3.5269 2.7958 1.0979 4.3893 3.8299 3.7722 4.3382 2.5908 3.1526 1.7767 3.8019 1.7802
H14 2.1876 2.4768 5.8812 6.3787 4.1762 3.5269 1.0979 2.7958 3.8299 4.3893 4.3382 3.7722 2.5908 1.7767 3.1526 1.7802 3.8019
H15 2.1960 3.0811 4.5798 4.8334 2.8810 2.8857 1.0974 2.8079 2.2580 3.1216 3.8864 3.2351 3.1526 1.7767 2.6178 1.7803 3.8174
H16 2.1960 3.0811 4.5798 4.8334 2.8810 2.8857 2.8079 1.0974 3.1216 2.2580 3.2351 3.8864 1.7767 3.1526 2.6178 3.8174 1.7803
H17 2.1926 2.5124 4.8434 5.4694 3.4468 2.7887 1.0980 3.5101 2.9954 4.0869 3.7769 2.5587 3.8019 1.7802 1.7803 3.8174 4.3560
H18 2.1926 2.5124 4.8434 5.4694 3.4468 2.7887 3.5101 1.0980 4.0869 2.9954 2.5587 3.7769 1.7802 3.8019 3.8174 1.7803 4.3560
Maximum atom distance is 6.3787Å between atoms H4 and H13.
picture of 1-Butanethiol, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 C5 114.537 S3 C5 C6 109.724
C6 C1 C7 112.052 C6 C1 C8 112.052
C7 C1 C8 110.890
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H11 108.509 C1 C6 H12 108.509
C1 C7 H14 110.300 C1 C7 H15 110.995
C1 C7 H17 110.693 C1 C8 H13 110.300
C1 C8 H16 110.995 C1 C8 H18 110.693
H2 C1 C6 106.332 H2 C1 C7 107.603
H2 C1 C8 107.603 S3 C5 H9 110.526
S3 C5 H10 110.526 H4 S3 C5 94.015
C5 C6 H11 108.972 C5 C6 H12 108.972
C6 C5 H9 109.352 C6 C5 H10 109.352
H9 C5 H10 107.316 H11 C6 H12 107.089
H13 C8 H16 108.057 H13 C8 H18 108.329
H14 C7 H15 108.057 H14 C7 H17 108.329
H15 C7 H17 108.375 H16 C8 H18 108.375

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