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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

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.4058 -1.8510 0.0000   -0.9274 2.1313 0.0000
C2 -0.2196 -0.9941 0.0000   -0.9746 0.2944 0.0000
C3 0.0000 0.5291 0.0000   0.4615 -0.2587 0.0000
C4 -1.3325 1.3037 0.0000   0.4858 -1.7998 0.0000
C5 -1.1192 2.8292 0.0000   1.9209 -2.3595 0.0000
H6 0.9489 -3.1081 0.0000   -2.2475 2.3472 0.0000
H7 -0.7780 -1.2952 0.8840   -1.5103 -0.0455 0.8840
H8 -0.7780 -1.2952 -0.8840   -1.5103 -0.0455 -0.8840
H9 0.5861 0.8096 -0.8777   0.9928 0.1155 -0.8777
H10 0.5861 0.8096 0.8777   0.9928 0.1155 0.8777
H11 -1.9193 1.0185 0.8771   -0.0499 -2.1722 0.8771
H12 -1.9193 1.0185 -0.8771   -0.0499 -2.1722 -0.8771
H13 -2.0737 3.3591 0.0000   1.9165 -3.4512 0.0000
H14 -0.5589 3.1461 0.8827   2.4712 -2.0256 0.8827
H15 -0.5589 3.1461 -0.8827   2.4712 -2.0256 -0.8827
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8375 2.7643 4.1774 5.3179 1.3376 2.4207 2.4207 2.9191 2.9191 4.4788 4.4788 6.2652 5.4415 5.4415
C2 1.8375 1.5389 2.5531 3.9277 2.4154 1.0881 1.0881 2.1617 2.1617 2.7765 2.7765 4.7316 4.2468 4.2468
C3 2.7643 1.5389 1.5413 2.5580 3.7589 2.1714 2.1714 1.0921 1.0921 2.1662 2.1662 3.5084 2.8179 2.8179
C4 4.1774 2.5531 1.5413 1.5404 4.9667 2.8006 2.8006 2.1669 2.1669 1.0931 1.0931 2.1850 2.1846 2.1846
C5 5.3179 3.9277 2.5580 1.5404 6.2871 4.2318 4.2318 2.7852 2.7852 2.1652 2.1652 1.0917 1.0925 1.0925
H6 1.3376 2.4154 3.7589 4.9667 6.2871 2.6552 2.6552 4.0312 4.0312 5.1014 5.1014 7.1386 6.4936 6.4936
H7 2.4207 1.0881 2.1714 2.8006 4.2318 2.6552 1.7679 3.0651 2.5082 2.5799 3.1236 4.9115 4.4467 4.7848
H8 2.4207 1.0881 2.1714 2.8006 4.2318 2.6552 1.7679 2.5082 3.0651 3.1236 2.5799 4.9115 4.7848 4.4467
H9 2.9191 2.1617 1.0921 2.1669 2.7852 4.0312 3.0651 2.5082 1.7555 3.0659 2.5141 3.7874 3.1416 2.6020
H10 2.9191 2.1617 1.0921 2.1669 2.7852 4.0312 2.5082 3.0651 1.7555 2.5141 3.0659 3.7874 2.6020 3.1416
H11 4.4788 2.7765 2.1662 1.0931 2.1652 5.1014 2.5799 3.1236 3.0659 2.5141 1.7541 2.5043 2.5254 3.0780
H12 4.4788 2.7765 2.1662 1.0931 2.1652 5.1014 3.1236 2.5799 2.5141 3.0659 1.7541 2.5043 3.0780 2.5254
H13 6.2652 4.7316 3.5084 2.1850 1.0917 7.1386 4.9115 4.9115 3.7874 3.7874 2.5043 2.5043 1.7661 1.7661
H14 5.4415 4.2468 2.8179 2.1846 1.0925 6.4936 4.4467 4.7848 3.1416 2.6020 2.5254 3.0780 1.7661 1.7655
H15 5.4415 4.2468 2.8179 2.1846 1.0925 6.4936 4.7848 4.4467 2.6020 3.1416 3.0780 2.5254 1.7661 1.7655
Maximum atom distance is 7.1386Å 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 109.593 C2 C3 C4 111.964
C3 C4 C5 112.209
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H7 108.961 S1 C2 H8 108.961
C2 S1 H6 97.820 C2 C3 H9 109.319
C2 C3 H10 109.319 C3 C2 H7 110.315
C3 C2 H8 110.315 C3 C4 H11 109.450
C3 C4 H12 109.450 C4 C3 H9 109.565
C4 C3 H10 109.565 C4 C5 H13 111.078
C4 C5 H14 110.996 C4 C5 H15 110.996
C5 C4 H11 109.433 C5 C4 H12 109.433
H7 C2 H8 108.663 H9 C3 H10 106.979
H11 C4 H12 106.711 H13 C5 H14 107.914
H13 C5 H15 107.914 H14 C5 H15 107.797

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