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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

CCD/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.3913 -1.8460 0.0000   -0.9411 2.1114 0.0000
C2 -0.2219 -0.9862 0.0000   -0.9703 0.2835 0.0000
C3 0.0000 0.5236 0.0000   0.4581 -0.2536 0.0000
C4 -1.3154 1.3030 0.0000   0.5028 -1.7819 0.0000
C5 -1.1001 2.8150 0.0000   1.9299 -2.3259 0.0000
H6 0.8995 -3.0862 0.0000   -2.2643 2.2818 0.0000
H7 -0.7897 -1.2771 0.8835   -1.4998 -0.0723 0.8835
H8 -0.7897 -1.2771 -0.8835   -1.4998 -0.0723 -0.8835
H9 0.5894 0.8036 -0.8773   0.9885 0.1264 -0.8773
H10 0.5894 0.8036 0.8773   0.9885 0.1264 0.8773
H11 -1.9042 1.0163 0.8759   -0.0332 -2.1581 0.8759
H12 -1.9042 1.0163 -0.8759   -0.0332 -2.1581 -0.8759
H13 -2.0502 3.3492 0.0000   1.9371 -3.4159 0.0000
H14 -0.5385 3.1277 0.8815   2.4755 -1.9861 0.8815
H15 -0.5385 3.1277 -0.8815   2.4755 -1.9861 -0.8815
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8280 2.7479 4.1524 5.2851 1.3341 2.4209 2.4209 2.9040 2.9040 4.4520 4.4520 6.2317 5.4074 5.4074
C2 1.8280 1.5260 2.5369 3.9013 2.3807 1.0897 1.0897 2.1520 2.1520 2.7581 2.7581 4.7051 4.2192 4.2192
C3 2.7479 1.5260 1.5289 2.5418 3.7202 2.1556 2.1556 1.0934 1.0934 2.1531 2.1531 3.4910 2.8015 2.8015
C4 4.1524 2.5369 1.5289 1.5273 4.9164 2.7773 2.7773 2.1557 2.1557 1.0936 1.0936 2.1741 2.1703 2.1703
C5 5.2851 3.9013 2.5418 1.5273 6.2308 4.1978 4.1978 2.7694 2.7694 2.1562 2.1562 1.0900 1.0910 1.0910
H6 1.3341 2.3807 3.7202 4.9164 6.2308 2.6281 2.6281 3.9996 3.9996 5.0456 5.0456 7.0792 6.4388 6.4388
H7 2.4209 1.0897 2.1556 2.7773 4.1978 2.6281 1.7669 3.0547 2.4962 2.5498 3.0979 4.8756 4.4120 4.7519
H8 2.4209 1.0897 2.1556 2.7773 4.1978 2.6281 1.7669 2.4962 3.0547 3.0979 2.5498 4.8756 4.7519 4.4120
H9 2.9040 2.1520 1.0934 2.1557 2.7694 3.9996 3.0547 2.4962 1.7546 3.0556 2.5026 3.7705 3.1252 2.5834
H10 2.9040 2.1520 1.0934 2.1557 2.7694 3.9996 2.4962 3.0547 1.7546 2.5026 3.0556 3.7705 2.5834 3.1252
H11 4.4520 2.7581 2.1531 1.0936 2.1562 5.0456 2.5498 3.0979 3.0556 2.5026 1.7518 2.4962 2.5146 3.0679
H12 4.4520 2.7581 2.1531 1.0936 2.1562 5.0456 3.0979 2.5498 2.5026 3.0556 1.7518 2.4962 3.0679 2.5146
H13 6.2317 4.7051 3.4910 2.1741 1.0900 7.0792 4.8756 4.8756 3.7705 3.7705 2.4962 2.4962 1.7639 1.7639
H14 5.4074 4.2192 2.8015 2.1703 1.0910 6.4388 4.4120 4.7519 3.1252 2.5834 2.5146 3.0679 1.7639 1.7631
H15 5.4074 4.2192 2.8015 2.1703 1.0910 6.4388 4.7519 4.4120 2.5834 3.1252 3.0679 2.5146 1.7639 1.7631
Maximum atom distance is 7.0792Å 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 109.697 C2 C3 C4 112.286
C3 C4 C5 112.543
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H7 109.527 S1 C2 H8 109.527
C2 S1 H6 96.429 C2 C3 H9 109.376
C2 C3 H10 109.376 C3 C2 H7 109.869
C3 C2 H8 109.869 C3 C4 H11 109.241
C3 C4 H12 109.241 C4 C3 H9 109.464
C4 C3 H10 109.464 C4 C5 H13 111.242
C4 C5 H14 110.877 C4 C5 H15 110.877
C5 C4 H11 109.599 C5 C4 H12 109.599
H7 C2 H8 108.331 H9 C3 H10 106.717
H11 C4 H12 106.430 H13 C5 H14 107.949
H13 C5 H15 107.949 H14 C5 H15 107.805

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