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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

HF/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3454 -0.0076 0.0000   0.3455 0.0065 0.0000
S2 -1.4981 0.0893 0.0000   -1.5005 0.0283 0.0000
C3 0.8330 1.4425 0.0000   0.7736 1.4752 0.0000
C4 0.8330 -0.7299 1.2557   0.8620 -0.6954 1.2557
C5 0.8330 -0.7299 -1.2557   0.8620 -0.6954 -1.2557
H6 -1.7596 -1.2146 0.0000   -1.7087 -1.2852 0.0000
H7 1.9171 1.4614 0.0000   1.8561 1.5382 0.0000
H8 0.4871 1.9737 -0.8780   0.4064 1.9919 -0.8780
H9 0.4871 1.9737 0.8780   0.4064 1.9919 0.8780
H10 1.9183 -0.7569 1.2691   1.9475 -0.6782 1.2691
H11 1.9183 -0.7569 -1.2691   1.9475 -0.6782 -1.2691
H12 0.4926 -0.2281 2.1515   0.5015 -0.2078 2.1515
H13 0.4749 -1.7519 1.2848   0.5458 -1.7311 1.2848
H14 0.4926 -0.2281 -2.1515   0.5015 -0.2078 -2.1515
H15 0.4749 -1.7519 -1.2848   0.5458 -1.7311 -1.2848
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8461 1.5299 1.5285 1.5285 2.4265 2.1513 2.1717 2.1717 2.1555 2.1555 2.1677 2.1702 2.1677 2.1702
S2 1.8461 2.6955 2.7716 2.7716 1.3299 3.6806 2.8745 2.8745 3.7415 3.7415 2.9483 2.9889 2.9483 2.9889
C3 1.5299 2.6955 2.5092 2.5092 3.7124 1.0843 1.0829 1.0829 2.7615 2.7615 2.7451 3.4617 2.7451 3.4617
C4 1.5285 2.7716 2.5092 2.5114 2.9212 2.7484 3.4614 2.7517 1.0857 2.7483 1.0817 1.0833 3.4607 2.7616
C5 1.5285 2.7716 2.5092 2.5114 2.9212 2.7484 2.7517 3.4614 2.7483 1.0857 3.4607 2.7616 1.0817 1.0833
H6 2.4265 1.3299 3.7124 2.9212 2.9212 4.5474 3.9979 3.9979 3.9175 3.9175 3.2672 2.6329 3.2672 2.6329
H7 2.1513 3.6806 1.0843 2.7484 2.7484 4.5474 1.7545 1.7545 2.5556 2.5556 3.0842 3.7491 3.0842 3.7491
H8 2.1717 2.8745 1.0829 3.4614 2.7517 3.9979 1.7545 1.7559 3.7569 3.1076 3.7450 4.3078 2.5435 3.7477
H9 2.1717 2.8745 1.0829 2.7517 3.4614 3.9979 1.7545 1.7559 3.1076 3.7569 2.5435 3.7477 3.7450 4.3078
H10 2.1555 3.7415 2.7615 1.0857 2.7483 3.9175 2.5556 3.7569 3.1076 2.5382 1.7581 1.7532 3.7433 3.0977
H11 2.1555 3.7415 2.7615 2.7483 1.0857 3.9175 2.5556 3.1076 3.7569 2.5382 3.7433 3.0977 1.7581 1.7532
H12 2.1677 2.9483 2.7451 1.0817 3.4607 3.2672 3.0842 3.7450 2.5435 1.7581 3.7433 1.7531 4.3030 3.7590
H13 2.1702 2.9889 3.4617 1.0833 2.7616 2.6329 3.7491 4.3078 3.7477 1.7532 3.0977 1.7531 3.7590 2.5695
H14 2.1677 2.9483 2.7451 3.4607 1.0817 3.2672 3.0842 2.5435 3.7450 3.7433 1.7581 4.3030 3.7590 1.7531
H15 2.1702 2.9889 3.4617 2.7616 1.0833 2.6329 3.7491 3.7477 4.3078 3.0977 1.7532 3.7590 2.5695 1.7531
Maximum atom distance is 4.5474Å 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 105.576 S2 C1 C4 110.082
S2 C1 C5 110.082 C3 C1 C4 110.258
C3 C1 C5 110.258 C4 C1 C5 110.478
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 98.330 C1 C3 H7 109.582
C1 C3 H8 111.291 C1 C3 H9 111.291
C1 C4 H10 109.923 C1 C4 H12 111.144
C1 C4 H13 111.249 C1 C5 H11 109.923
C1 C5 H14 111.144 C1 C5 H15 111.249
H7 C3 H8 108.113 H7 C3 H9 108.113
H8 C3 H9 108.342 H10 C4 H12 108.415
H10 C4 H13 107.856 H11 C5 H14 108.415
H11 C5 H15 107.856 H12 C4 H13 108.144
H14 C5 H15 108.144

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