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Geometry for C(CH3)3SH (2-Propanethiol, 2-methyl-) 1A' CS

1910171554
InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3 INChIKey=WMXCDAVJEZZYLT-UHFFFAOYSA-N

B2PLYP=FULL/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3493 -0.0102 0.0000   0.3494 0.0062 0.0000
S2 -1.4992 0.0945 0.0000   -1.5019 0.0242 0.0000
C3 0.8322 1.4384 0.0000   0.7639 1.4758 0.0000
C4 0.8322 -0.7309 1.2544   0.8655 -0.6912 1.2544
C5 0.8322 -0.7309 -1.2544   0.8655 -0.6912 -1.2544
H6 -1.7330 -1.2263 0.0000   -1.6737 -1.3061 0.0000
H7 1.9221 1.4576 0.0000   1.8518 1.5460 0.0000
H8 0.4821 1.9697 -0.8836   0.3894 1.9901 -0.8836
H9 0.4821 1.9697 0.8836   0.3894 1.9901 0.8836
H10 1.9234 -0.7568 1.2697   1.9567 -0.6660 1.2697
H11 1.9234 -0.7568 -1.2697   1.9567 -0.6660 -1.2697
H12 0.4848 -0.2252 2.1525   0.4948 -0.2023 2.1525
H13 0.4711 -1.7582 1.2802   0.5528 -1.7342 1.2802
H14 0.4848 -0.2252 -2.1525   0.4948 -0.2023 -2.1525
H15 0.4711 -1.7582 -1.2802   0.5528 -1.7342 -1.2802
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8514 1.5270 1.5252 1.5252 2.4114 2.1513 2.1722 2.1722 2.1558 2.1558 2.1674 2.1700 2.1674 2.1700
S2 1.8514 2.6910 2.7731 2.7731 1.3413 3.6829 2.8675 2.8675 3.7485 3.7485 2.9447 2.9921 2.9447 2.9921
C3 1.5270 2.6910 2.5059 2.5059 3.6988 1.0901 1.0888 1.0888 2.7608 2.7608 2.7425 3.4623 2.7425 3.4623
C4 1.5252 2.7731 2.5059 2.5088 2.8981 2.7480 3.4622 2.7484 1.0917 2.7500 1.0877 1.0891 3.4617 2.7586
C5 1.5252 2.7731 2.5059 2.5088 2.8981 2.7480 2.7484 3.4622 2.7500 1.0917 3.4617 2.7586 1.0877 1.0891
H6 2.4114 1.3413 3.6988 2.8981 2.8981 4.5347 3.9877 3.9877 3.8990 3.8990 3.2487 2.6038 3.2487 2.6038
H7 2.1513 3.6829 1.0901 2.7480 2.7480 4.5347 1.7654 1.7654 2.5527 2.5527 3.0872 3.7531 3.0872 3.7531
H8 2.1722 2.8675 1.0888 3.4622 2.7484 3.9877 1.7654 1.7671 3.7614 3.1082 3.7464 4.3103 2.5353 3.7490
H9 2.1722 2.8675 1.0888 2.7484 3.4622 3.9877 1.7654 1.7671 3.1082 3.7614 2.5353 3.7490 3.7464 4.3103
H10 2.1558 3.7485 2.7608 1.0917 2.7500 3.8990 2.5527 3.7614 3.1082 2.5395 1.7697 1.7641 3.7502 3.1007
H11 2.1558 3.7485 2.7608 2.7500 1.0917 3.8990 2.5527 3.1082 3.7614 2.5395 3.7502 3.1007 1.7697 1.7641
H12 2.1674 2.9447 2.7425 1.0877 3.4617 3.2487 3.0872 3.7464 2.5353 1.7697 3.7502 1.7638 4.3050 3.7594
H13 2.1700 2.9921 3.4623 1.0891 2.7586 2.6038 3.7531 4.3103 3.7490 1.7641 3.1007 1.7638 3.7594 2.5604
H14 2.1674 2.9447 2.7425 3.4617 1.0877 3.2487 3.0872 2.5353 3.7464 3.7502 1.7697 4.3050 3.7594 1.7638
H15 2.1700 2.9921 3.4623 2.7586 1.0891 2.6038 3.7531 3.7490 4.3103 3.1007 1.7641 3.7594 2.5604 1.7638
Maximum atom distance is 4.5347Å between atoms H6 and H7.
picture of 2-Propanethiol, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 C3 105.194 S2 C1 C4 110.048
S2 C1 C5 110.048 C3 C1 C4 110.378
C3 C1 C5 110.378 C4 C1 C5 110.665
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.801 C1 C3 H7 109.444
C1 C3 H8 111.177 C1 C3 H9 111.177
C1 C4 H10 109.830 C1 C4 H12 110.993
C1 C4 H13 111.113 C1 C5 H11 109.830
C1 C5 H14 110.993 C1 C5 H15 111.113
H7 C3 H8 108.234 H7 C3 H9 108.234
H8 C3 H9 108.481 H10 C4 H12 108.585
H10 C4 H13 107.982 H11 C5 H14 108.585
H11 C5 H15 107.982 H12 C4 H13 108.245
H14 C5 H15 108.245

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