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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

wB97X-D/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.3844 -1.8554 0.0000   -0.9135 2.1271 0.0000
C2 -0.2302 -0.9842 0.0000   -0.9673 0.2933 0.0000
C3 0.0000 0.5235 0.0000   0.4533 -0.2620 0.0000
C4 -1.3087 1.3136 0.0000   0.4823 -1.7904 0.0000
C5 -1.0856 2.8232 0.0000   1.9009 -2.3527 0.0000
H6 0.8886 -3.1141 0.0000   -2.2514 2.3278 0.0000
H7 -0.8010 -1.2825 0.8925   -1.5112 -0.0516 0.8925
H8 -0.8010 -1.2825 -0.8925   -1.5112 -0.0516 -0.8925
H9 0.5991 0.8022 -0.8846   0.9943 0.1172 -0.8846
H10 0.5991 0.8022 0.8846   0.9943 0.1172 0.8846
H11 -1.9070 1.0276 0.8829   -0.0647 -2.1652 0.8829
H12 -1.9070 1.0276 -0.8829   -0.0647 -2.1652 -0.8829
H13 -2.0405 3.3694 0.0000   1.8960 -3.4528 0.0000
H14 -0.5168 3.1399 0.8889   2.4598 -2.0188 0.8889
H15 -0.5168 3.1399 -0.8889   2.4598 -2.0188 -0.8889
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8346 2.7524 4.1588 5.2905 1.3529 2.4291 2.4291 2.9089 2.9089 4.4636 4.4636 6.2473 5.4183 5.4183
C2 1.8346 1.5252 2.5383 3.9023 2.4059 1.1006 1.1006 2.1590 2.1590 2.7638 2.7638 4.7150 4.2285 4.2285
C3 2.7524 1.5252 1.5287 2.5430 3.7446 2.1680 2.1680 1.1041 1.1041 2.1610 2.1610 3.5018 2.8111 2.8111
C4 4.1588 2.5383 1.5287 1.5260 4.9430 2.7918 2.7918 2.1642 2.1642 1.1042 1.1042 2.1822 2.1800 2.1800
C5 5.2905 3.9023 2.5430 1.5260 6.2569 4.2113 4.2113 2.7758 2.7758 2.1630 2.1630 1.1001 1.1018 1.1018
H6 1.3529 2.4059 3.7446 4.9430 6.2569 2.6468 2.6468 4.0254 4.0254 5.0743 5.0743 7.1145 6.4713 6.4713
H7 2.4291 1.1006 2.1680 2.7918 4.2113 2.6468 1.7850 3.0764 2.5112 2.5613 3.1164 4.8963 4.4316 4.7762
H8 2.4291 1.1006 2.1680 2.7918 4.2113 2.6468 1.7850 2.5112 3.0764 3.1164 2.5613 4.8963 4.7762 4.4316
H9 2.9089 2.1590 1.1041 2.1642 2.7758 4.0254 3.0764 2.5112 1.7692 3.0749 2.5162 3.7869 3.1394 2.5904
H10 2.9089 2.1590 1.1041 2.1642 2.7758 4.0254 2.5112 3.0764 1.7692 2.5162 3.0749 3.7869 2.5904 3.1394
H11 4.4636 2.7638 2.1610 1.1042 2.1630 5.0743 2.5613 3.1164 3.0749 2.5162 1.7658 2.5063 2.5287 3.0876
H12 4.4636 2.7638 2.1610 1.1042 2.1630 5.0743 3.1164 2.5613 2.5162 3.0749 1.7658 2.5063 3.0876 2.5287
H13 6.2473 4.7150 3.5018 2.1822 1.1001 7.1145 4.8963 4.8963 3.7869 3.7869 2.5063 2.5063 1.7789 1.7789
H14 5.4183 4.2285 2.8111 2.1800 1.1018 6.4713 4.4316 4.7762 3.1394 2.5904 2.5287 3.0876 1.7789 1.7778
H15 5.4183 4.2285 2.8111 2.1800 1.1018 6.4713 4.7762 4.4316 2.5904 3.1394 3.0876 2.5287 1.7789 1.7778
Maximum atom distance is 7.1145Å 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 109.671 C2 C3 C4 112.439
C3 C4 C5 112.710
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H7 109.127 S1 C2 H8 109.127
C2 S1 H6 96.853 C2 C3 H9 109.350
C2 C3 H10 109.350 C3 C2 H7 110.257
C3 C2 H8 110.257 C3 C4 H11 109.267
C3 C4 H12 109.267 C4 C3 H9 109.519
C4 C3 H10 109.519 C4 C5 H13 111.362
C4 C5 H14 111.090 C4 C5 H15 111.090
C5 C4 H11 109.601 C5 C4 H12 109.601
H7 C2 H8 108.371 H9 C3 H10 106.485
H11 C4 H12 106.182 H13 C5 H14 107.780
H13 C5 H15 107.780 H14 C5 H15 107.566

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