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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

MP3/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.3927 -1.8434 0.0000   -0.9166 2.1208 0.0000
C2 -0.2236 -0.9874 0.0000   -0.9692 0.2925 0.0000
C3 0.0000 0.5230 0.0000   0.4549 -0.2580 0.0000
C4 -1.3170 1.3014 0.0000   0.4824 -1.7876 0.0000
C5 -1.1002 2.8144 0.0000   1.9055 -2.3453 0.0000
H6 0.9045 -3.0964 0.0000   -2.2473 2.3141 0.0000
H7 -0.7922 -1.2797 0.8870   -1.5040 -0.0579 0.8870
H8 -0.7922 -1.2797 -0.8870   -1.5040 -0.0579 -0.8870
H9 0.5917 0.8039 -0.8804   0.9912 0.1181 -0.8804
H10 0.5917 0.8039 0.8804   0.9912 0.1181 0.8804
H11 -1.9081 1.0136 0.8790   -0.0595 -2.1597 0.8790
H12 -1.9081 1.0136 -0.8790   -0.0595 -2.1597 -0.8790
H13 -2.0536 3.3516 0.0000   1.9025 -3.4396 0.0000
H14 -0.5363 3.1281 0.8849   2.4565 -2.0094 0.8849
H15 -0.5363 3.1281 -0.8849   2.4565 -2.0094 -0.8849
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8290 2.7458 4.1512 5.2830 1.3447 2.4246 2.4246 2.9026 2.9026 4.4531 4.4531 6.2343 5.4055 5.4055
C2 1.8290 1.5268 2.5365 3.9015 2.3917 1.0934 1.0934 2.1560 2.1560 2.7593 2.7593 4.7091 4.2211 4.2211
C3 2.7458 1.5268 1.5298 2.5419 3.7306 2.1596 2.1596 1.0973 1.0973 2.1573 2.1573 3.4955 2.8031 2.8031
C4 4.1512 2.5365 1.5298 1.5285 4.9270 2.7793 2.7793 2.1600 2.1600 1.0976 1.0976 2.1785 2.1747 2.1747
C5 5.2830 3.9015 2.5419 1.5285 6.2415 4.2004 4.2004 2.7712 2.7712 2.1606 2.1606 1.0943 1.0952 1.0952
H6 1.3447 2.3917 3.7306 4.9270 6.2415 2.6392 2.6392 4.0106 4.0106 5.0571 5.0571 7.0941 6.4500 6.4500
H7 2.4246 1.0934 2.1596 2.7793 4.2004 2.6392 1.7739 3.0627 2.5014 2.5504 3.1021 4.8813 4.4152 4.7575
H8 2.4246 1.0934 2.1596 2.7793 4.2004 2.6392 1.7739 2.5014 3.0627 3.1021 2.5504 4.8813 4.7575 4.4152
H9 2.9026 2.1560 1.0973 2.1600 2.7712 4.0106 3.0627 2.5014 1.7607 3.0640 2.5085 3.7767 3.1289 2.5834
H10 2.9026 2.1560 1.0973 2.1600 2.7712 4.0106 2.5014 3.0627 1.7607 2.5085 3.0640 3.7767 2.5834 3.1289
H11 4.4531 2.7593 2.1573 1.0976 2.1606 5.0571 2.5504 3.1021 3.0640 2.5085 1.7580 2.5020 2.5205 3.0764
H12 4.4531 2.7593 2.1573 1.0976 2.1606 5.0571 3.1021 2.5504 2.5085 3.0640 1.7580 2.5020 3.0764 2.5205
H13 6.2343 4.7091 3.4955 2.1785 1.0943 7.0941 4.8813 4.8813 3.7767 3.7767 2.5020 2.5020 1.7707 1.7707
H14 5.4055 4.2211 2.8031 2.1747 1.0952 6.4500 4.4152 4.7575 3.1289 2.5834 2.5205 3.0764 1.7707 1.7698
H15 5.4055 4.2211 2.8031 2.1747 1.0952 6.4500 4.7575 4.4152 2.5834 3.1289 3.0764 2.5205 1.7707 1.7698
Maximum atom distance is 7.0941Å 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 109.488 C2 C3 C4 112.165
C3 C4 C5 112.432
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H7 109.537 S1 C2 H8 109.537
C2 S1 H6 96.617 C2 C3 H9 109.406
C2 C3 H10 109.406 C3 C2 H7 109.918
C3 C2 H8 109.918 C3 C4 H11 109.278
C3 C4 H12 109.278 C4 C3 H9 109.506
C4 C3 H10 109.506 C4 C5 H13 111.245
C4 C5 H14 110.887 C4 C5 H15 110.887
C5 C4 H11 109.628 C5 C4 H12 109.628
H7 C2 H8 108.424 H9 C3 H10 106.702
H11 C4 H12 106.415 H13 C5 H14 107.942
H13 C5 H15 107.942 H14 C5 H15 107.795

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