return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H9SH (1-Butanethiol) 1A' CS

1910171554
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N

B3PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.3828 -1.8471 0.0000   -0.9244 2.1142 0.0000
C2 -0.2311 -0.9889 0.0000   -0.9742 0.2869 0.0000
C3 0.0000 0.5187 0.0000   0.4512 -0.2559 0.0000
C4 -1.3088 1.3099 0.0000   0.4936 -1.7847 0.0000
C5 -1.0847 2.8199 0.0000   1.9176 -2.3349 0.0000
H6 0.9038 -3.1034 0.0000   -2.2534 2.3173 0.0000
H7 -0.7955 -1.2885 0.8879   -1.5133 -0.0562 0.8879
H8 -0.7955 -1.2885 -0.8879   -1.5133 -0.0562 -0.8879
H9 0.5971 0.7944 -0.8788   0.9856 0.1274 -0.8788
H10 0.5971 0.7944 0.8788   0.9856 0.1274 0.8788
H11 -1.9048 1.0263 0.8775   -0.0471 -2.1632 0.8775
H12 -1.9048 1.0263 -0.8775   -0.0471 -2.1632 -0.8775
H13 -2.0349 3.3628 0.0000   1.9210 -3.4292 0.0000
H14 -0.5199 3.1364 0.8837   2.4715 -1.9997 0.8837
H15 -0.5199 3.1364 -0.8837   2.4715 -1.9997 -0.8837
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8279 2.7403 4.1487 5.2792 1.3445 2.4177 2.4177 2.8926 2.8926 4.4537 4.4537 6.2309 5.4072 5.4072
C2 1.8279 1.5252 2.5389 3.9034 2.3998 1.0939 1.0939 2.1537 2.1537 2.7627 2.7627 4.7108 4.2288 4.2288
C3 2.7403 1.5252 1.5294 2.5441 3.7332 2.1650 2.1650 1.0976 1.0976 2.1578 2.1578 3.4971 2.8114 2.8114
C4 4.1487 2.5389 1.5294 1.5266 4.9369 2.7935 2.7935 2.1611 2.1611 1.0980 1.0980 2.1776 2.1770 2.1770
C5 5.2792 3.9034 2.5441 1.5266 6.2482 4.2133 4.2133 2.7756 2.7756 2.1586 2.1586 1.0943 1.0955 1.0955
H6 1.3445 2.3998 3.7332 4.9369 6.2482 2.6400 2.6400 4.0074 4.0074 5.0708 5.0708 7.1027 6.4609 6.4609
H7 2.4177 1.0939 2.1650 2.7935 4.2133 2.6400 1.7758 3.0658 2.5056 2.5670 3.1154 4.8948 4.4335 4.7744
H8 2.4177 1.0939 2.1650 2.7935 4.2133 2.6400 1.7758 2.5056 3.0658 3.1154 2.5670 4.8948 4.7744 4.4335
H9 2.8926 2.1537 1.0976 2.1611 2.7756 4.0074 3.0658 2.5056 1.7576 3.0656 2.5126 3.7811 3.1368 2.5948
H10 2.8926 2.1537 1.0976 2.1611 2.7756 4.0074 2.5056 3.0658 1.7576 2.5126 3.0656 3.7811 2.5948 3.1368
H11 4.4537 2.7627 2.1578 1.0980 2.1586 5.0708 2.5670 3.1154 3.0656 2.5126 1.7550 2.4992 2.5240 3.0777
H12 4.4537 2.7627 2.1578 1.0980 2.1586 5.0708 3.1154 2.5670 2.5126 3.0656 1.7550 2.4992 3.0777 2.5240
H13 6.2309 4.7108 3.4971 2.1776 1.0943 7.1027 4.8948 4.8948 3.7811 3.7811 2.4992 2.4992 1.7685 1.7685
H14 5.4072 4.2288 2.8114 2.1770 1.0955 6.4609 4.4335 4.7744 3.1368 2.5948 2.5240 3.0777 1.7685 1.7674
H15 5.4072 4.2288 2.8114 2.1770 1.0955 6.4609 4.7744 4.4335 2.5948 3.1368 3.0777 2.5240 1.7685 1.7674
Maximum atom distance is 7.1027Å 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 109.287 C2 C3 C4 112.439
C3 C4 C5 112.714
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H7 109.085 S1 C2 H8 109.085
C2 S1 H6 97.129 C2 C3 H9 109.310
C2 C3 H10 109.310 C3 C2 H7 110.419
C3 C2 H8 110.419 C3 C4 H11 109.325
C3 C4 H12 109.325 C4 C3 H9 109.608
C4 C3 H10 109.608 C4 C5 H13 111.301
C4 C5 H14 111.188 C4 C5 H15 111.188
C5 C4 H11 109.579 C5 C4 H12 109.579
H7 C2 H8 108.518 H9 C3 H10 106.381
H11 C4 H12 106.104 H13 C5 H14 107.719
H13 C5 H15 107.719 H14 C5 H15 107.545

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