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Geometry for C4H9SH (1-Butanethiol) 1A' CS

1910171554
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N

CID/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.3810 -1.9131 0.0000   -0.9379 2.1651 0.0000
C2 -0.2723 -0.9735 0.0000   -0.9758 0.2638 0.0000
C3 0.0000 0.5348 0.0000   0.4596 -0.2735 0.0000
C4 -1.3054 1.3573 0.0000   0.4990 -1.8159 0.0000
C5 -1.0469 2.8759 0.0000   1.9361 -2.3702 0.0000
H6 0.8644 -3.1827 0.0000   -2.2931 2.3703 0.0000
H7 -0.8319 -1.2655 0.8899   -1.5129 -0.0678 0.8899
H8 -0.8319 -1.2655 -0.8899   -1.5129 -0.0678 -0.8899
H9 0.5974 0.7996 -0.8811   0.9926 0.1045 -0.8811
H10 0.5974 0.7996 0.8811   0.9926 0.1045 0.8811
H11 -1.9033 1.0865 0.8802   -0.0395 -2.1912 0.8802
H12 -1.9033 1.0865 -0.8802   -0.0395 -2.1912 -0.8802
H13 -1.9874 3.4358 0.0000   1.9364 -3.4649 0.0000
H14 -0.4753 3.1740 0.8859   2.4846 -2.0315 0.8859
H15 -0.4753 3.1740 -0.8859   2.4846 -2.0315 -0.8859
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.9016 2.8106 4.2323 5.3693 1.3707 2.4715 2.4715 2.9579 2.9579 4.5342 4.5342 6.3212 5.4872 5.4872
C2 1.9016 1.5327 2.5495 3.9265 2.4845 1.0911 1.0911 2.1625 2.1625 2.7710 2.7710 4.7311 4.2459 4.2459
C3 2.8106 1.5327 1.5429 2.5645 3.8167 2.1738 2.1738 1.0969 1.0969 2.1683 2.1683 3.5165 2.8242 2.8242
C4 4.2323 2.5495 1.5429 1.5404 5.0319 2.8099 2.8099 2.1697 2.1697 1.0980 1.0980 2.1875 2.1849 2.1849
C5 5.3693 3.9265 2.5645 1.5404 6.3529 4.2414 4.2414 2.7912 2.7912 2.1703 2.1703 1.0946 1.0956 1.0956
H6 1.3707 2.4845 3.8167 5.0319 6.3529 2.7102 2.7102 4.0873 4.0873 5.1634 5.1634 7.2068 6.5564 6.5564
H7 2.4715 1.0911 2.1738 2.8099 4.2414 2.7102 1.7799 3.0731 2.5115 2.5846 3.1326 4.9224 4.4538 4.7948
H8 2.4715 1.0911 2.1738 2.8099 4.2414 2.7102 1.7799 2.5115 3.0731 3.1326 2.5846 4.9224 4.7948 4.4538
H9 2.9579 2.1625 1.0969 2.1697 2.7912 4.0873 3.0731 2.5115 1.7621 3.0721 2.5171 3.7957 3.1481 2.6055
H10 2.9579 2.1625 1.0969 2.1697 2.7912 4.0873 2.5115 3.0731 1.7621 2.5171 3.0721 3.7957 2.6055 3.1481
H11 4.5342 2.7710 2.1683 1.0980 2.1703 5.1634 2.5846 3.1326 3.0721 2.5171 1.7604 2.5102 2.5292 3.0848
H12 4.5342 2.7710 2.1683 1.0980 2.1703 5.1634 3.1326 2.5846 2.5171 3.0721 1.7604 2.5102 3.0848 2.5292
H13 6.3212 4.7311 3.5165 2.1875 1.0946 7.2068 4.9224 4.9224 3.7957 3.7957 2.5102 2.5102 1.7720 1.7720
H14 5.4872 4.2459 2.8242 2.1849 1.0956 6.5564 4.4538 4.7948 3.1481 2.6055 2.5292 3.0848 1.7720 1.7719
H15 5.4872 4.2459 2.8242 2.1849 1.0956 6.5564 4.7948 4.4538 2.6055 3.1481 3.0848 2.5292 1.7720 1.7719
Maximum atom distance is 7.2068Å between atoms H6 and H13.
picture of 1-Butanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C3 109.378 C2 C3 C4 111.983
C3 C4 C5 112.555
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H7 108.281 S1 C2 H8 108.281
C2 S1 H6 97.470 C2 C3 H9 109.529
C2 C3 H10 109.529 C3 C2 H7 110.763
C3 C2 H8 110.763 C3 C4 H11 109.223
C3 C4 H12 109.223 C4 C3 H9 109.396
C4 C3 H10 109.396 C4 C5 H13 111.105
C4 C5 H14 110.839 C4 C5 H15 110.839
C5 C4 H11 109.545 C5 C4 H12 109.545
H7 C2 H8 109.304 H9 C3 H10 106.874
H11 C4 H12 106.570 H13 C5 H14 108.004
H13 C5 H15 108.004 H14 C5 H15 107.921

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