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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

B3PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.3802 -1.8546 0.0000   -0.9326 2.1153 0.0000
C2 -0.2345 -0.9850 0.0000   -0.9725 0.2818 0.0000
C3 0.0000 0.5195 0.0000   0.4519 -0.2562 0.0000
C4 -1.3045 1.3153 0.0000   0.5007 -1.7835 0.0000
C5 -1.0781 2.8231 0.0000   1.9241 -2.3302 0.0000
H6 0.8845 -3.1115 0.0000   -2.2704 2.3041 0.0000
H7 -0.8001 -1.2812 0.8870   -1.5092 -0.0641 0.8870
H8 -0.8001 -1.2812 -0.8870   -1.5092 -0.0641 -0.8870
H9 0.5976 0.7940 -0.8779   0.9855 0.1282 -0.8779
H10 0.5976 0.7940 0.8779   0.9855 0.1282 0.8779
H11 -1.9025 1.0347 0.8764   -0.0383 -2.1653 0.8764
H12 -1.9025 1.0347 -0.8764   -0.0383 -2.1653 -0.8764
H13 -2.0260 3.3686 0.0000   1.9310 -3.4239 0.0000
H14 -0.5144 3.1418 0.8826   2.4794 -1.9971 0.8826
H15 -0.5144 3.1418 -0.8826   2.4794 -1.9971 -0.8826
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8339 2.7461 4.1540 5.2843 1.3511 2.4226 2.4226 2.8979 2.8979 4.4600 4.4600 6.2356 5.4159 5.4159
C2 1.8339 1.5227 2.5369 3.9004 2.4029 1.0929 1.0929 2.1512 2.1512 2.7621 2.7621 4.7078 4.2294 4.2294
C3 2.7461 1.5227 1.5281 2.5433 3.7372 2.1609 2.1609 1.0969 1.0969 2.1570 2.1570 3.4960 2.8142 2.8142
C4 4.1540 2.5369 1.5281 1.5247 4.9384 2.7898 2.7898 2.1588 2.1588 1.0974 1.0974 2.1764 2.1771 2.1771
C5 5.2843 3.9004 2.5433 1.5247 6.2507 4.2082 4.2082 2.7741 2.7741 2.1555 2.1555 1.0937 1.0946 1.0946
H6 1.3511 2.4029 3.7372 4.9384 6.2507 2.6409 2.6409 4.0132 4.0132 5.0721 5.0721 7.1037 6.4684 6.4684
H7 2.4226 1.0929 2.1609 2.7898 4.2082 2.6409 1.7740 3.0618 2.5020 2.5649 3.1126 4.8898 4.4323 4.7724
H8 2.4226 1.0929 2.1609 2.7898 4.2082 2.6409 1.7740 2.5020 3.0618 3.1126 2.5649 4.8898 4.7724 4.4323
H9 2.8979 2.1512 1.0969 2.1588 2.7741 4.0132 3.0618 2.5020 1.7557 3.0636 2.5116 3.7792 3.1381 2.5978
H10 2.8979 2.1512 1.0969 2.1588 2.7741 4.0132 2.5020 3.0618 1.7557 2.5116 3.0636 3.7792 2.5978 3.1381
H11 4.4600 2.7621 2.1570 1.0974 2.1555 5.0721 2.5649 3.1126 3.0636 2.5116 1.7528 2.4960 2.5233 3.0758
H12 4.4600 2.7621 2.1570 1.0974 2.1555 5.0721 3.1126 2.5649 2.5116 3.0636 1.7528 2.4960 3.0758 2.5233
H13 6.2356 4.7078 3.4960 2.1764 1.0937 7.1037 4.8898 4.8898 3.7792 3.7792 2.4960 2.4960 1.7651 1.7651
H14 5.4159 4.2294 2.8142 2.1771 1.0946 6.4684 4.4323 4.7724 3.1381 2.5978 2.5233 3.0758 1.7651 1.7651
H15 5.4159 4.2294 2.8142 2.1771 1.0946 6.4684 4.7724 4.4323 2.5978 3.1381 3.0758 2.5233 1.7651 1.7651
Maximum atom distance is 7.1037Å 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 109.447 C2 C3 C4 112.524
C3 C4 C5 112.840
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H7 109.095 S1 C2 H8 109.095
C2 S1 H6 96.785 C2 C3 H9 109.339
C2 C3 H10 109.339 C3 C2 H7 110.335
C3 C2 H8 110.335 C3 C4 H11 109.393
C3 C4 H12 109.393 C4 C3 H9 109.561
C4 C3 H10 109.561 C4 C5 H13 111.375
C4 C5 H14 111.373 C4 C5 H15 111.373
C5 C4 H11 109.496 C5 C4 H12 109.496
H7 C2 H8 108.504 H9 C3 H10 106.326
H11 C4 H12 105.992 H13 C5 H14 107.524
H13 C5 H15 107.524 H14 C5 H15 107.462

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