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Geometry for CH3CH(SH)CH2CH3 (2-Butanethiol) 1A C1

1910171554
InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 INChIKey=LOCHFZBWPCLPAN-UHFFFAOYSA-N

MP3=FULL/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.9608 -1.2124 -0.0048   1.0990 -1.0886 0.0102
H2 1.1800 -0.9841 1.3050   1.2764 -0.8306 1.3208
C3 1.2208 1.5540 -0.0142   1.0260 1.6890 -0.0106
H4 1.4117 1.5895 1.0640   1.2007 1.7513 1.0691
H5 0.8073 2.5229 -0.3161   0.5025 2.6002 -0.3212
C6 0.2380 0.4350 -0.3498   0.1876 0.4590 -0.3498
H7 0.0807 0.4095 -1.4344   0.0452 0.4107 -1.4356
C8 -1.1130 0.6441 0.3371   -1.1853 0.5074 0.3235
H9 -1.4297 1.6763 0.1369   -1.6214 1.4935 0.1152
H10 -0.9729 0.5669 1.4231   -1.0477 0.4518 1.4111
C11 -2.2063 -0.3179 -0.1178   -2.1511 -0.5804 -0.1367
H12 -2.3749 -0.2310 -1.1967   -2.3183 -0.5184 -1.2175
H13 -1.9360 -1.3543 0.0997   -1.7609 -1.5760 0.0885
H14 -3.1500 -0.0937 0.3893   -3.1198 -0.4688 0.3604
H15 2.1748 1.4050 -0.5257   1.9960 1.6533 -0.5124
Atom - Atom Distances (Å)
  S1 H2 C3 H4 H5 C6 H7 C8 H9 H10 C11 H12 H13 H14 H15
S1 1.3475 2.7786 3.0326 3.7514 1.8318 2.3342 2.8042 3.7522 2.9906 3.2929 3.6756 2.9022 4.2784 2.9318
H2 1.3475 2.8607 2.5952 3.8815 2.3748 3.2641 2.9741 3.9054 2.6560 3.7330 4.4117 3.3615 4.5144 3.1699
C3 2.7786 2.8607 1.0956 1.0958 1.5267 2.1509 2.5294 2.6575 2.8022 3.9064 4.1849 4.2938 4.6884 1.0927
H4 3.0326 2.5952 1.0956 1.7723 2.1701 3.0669 2.7921 2.9900 2.6193 4.2573 4.7711 4.5610 4.9089 1.7730
H5 3.7514 3.8815 1.0958 1.7723 2.1644 2.4990 2.7648 2.4344 3.1654 4.1463 4.2995 4.7678 4.7963 1.7786
C6 1.8318 2.3748 1.5267 2.1701 2.1644 1.0962 1.5299 2.1351 2.1510 2.5682 2.8263 2.8513 3.5077 2.1732
H7 2.3342 3.2641 2.1509 3.0669 2.4990 1.0962 2.1490 2.5209 3.0496 2.7374 2.5489 3.0874 3.7438 2.4903
C8 2.8042 2.9741 2.5294 2.7921 2.7648 1.5299 2.1490 1.0981 1.0977 1.5257 2.1704 2.1742 2.1671 3.4832
H9 3.7522 3.9054 2.6575 2.9900 2.4344 2.1351 2.5209 1.0981 1.7589 2.1552 2.5119 3.0728 2.4811 3.6748
H10 2.9906 2.6560 2.8022 2.6193 3.1654 2.1510 3.0496 1.0977 1.7589 2.1630 3.0766 2.5239 2.4989 3.7958
C11 3.2929 3.7330 3.9064 4.2573 4.1463 2.5682 2.7374 1.5257 2.1552 2.1630 1.0955 1.0929 1.0945 4.7253
H12 3.6756 4.4117 4.1849 4.7711 4.2995 2.8263 2.5489 2.1704 2.5119 3.0766 1.0955 1.7706 1.7706 4.8812
H13 2.9022 3.3615 4.2938 4.5610 4.7678 2.8513 3.0874 2.1742 3.0728 2.5239 1.0929 1.7706 1.7739 4.9903
H14 4.2784 4.5144 4.6884 4.9089 4.7963 3.5077 3.7438 2.1671 2.4811 2.4989 1.0945 1.7706 1.7739 5.6068
H15 2.9318 3.1699 1.0927 1.7730 1.7786 2.1732 2.4903 3.4832 3.6748 3.7958 4.7253 4.8812 4.9903 5.6068
Maximum atom distance is 5.6068Å between atoms H14 and H15.
picture of 2-Butanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C6 C3 111.332 S1 C6 C8 112.751
C3 C6 C8 111.690 C6 C8 C11 114.380
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C6 H7 102.827 H2 S1 C6 95.445
C3 C6 H7 109.083 H4 C3 H5 107.951
H4 C3 C6 110.628 H4 C3 H15 108.239
H5 C3 C6 110.159 H5 C3 H15 108.728
C6 C3 H15 111.049 C6 C8 H9 107.531
C6 C8 H10 108.781 H7 C6 C8 108.708
C8 C11 H12 110.723 C8 C11 H13 111.182
C8 C11 H14 110.521 H9 C8 H10 106.452
H9 C8 C11 109.370 H10 C8 C11 110.004
H12 C11 H13 108.019 H12 C11 H14 107.900
H13 C11 H14 108.383

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