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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3808 -0.0054 0.0000   0.3808 0.0069 0.0000
S2 -1.5412 0.0853 0.0000   -1.5432 0.0356 0.0000
C3 0.8523 1.4586 0.0000   0.8049 1.4853 0.0000
C4 0.8523 -0.7319 1.2678   0.8755 -0.7041 1.2678
C5 0.8523 -0.7319 -1.2678   0.8755 -0.7041 -1.2678
H6 -1.7481 -1.2731 0.0000   -1.7062 -1.3288 0.0000
H7 1.9472 1.4807 0.0000   1.8985 1.5427 0.0000
H8 0.4908 1.9815 -0.8893   0.4267 1.9963 -0.8893
H9 0.4908 1.9815 0.8893   0.4267 1.9963 0.8893
H10 1.9482 -0.7498 1.2911   1.9713 -0.6866 1.2911
H11 1.9482 -0.7498 -1.2911   1.9713 -0.6866 -1.2911
H12 0.4860 -0.2212 2.1609   0.4929 -0.2054 2.1609
H13 0.4917 -1.7649 1.2825   0.5483 -1.7481 1.2825
H14 0.4860 -0.2212 -2.1609   0.4929 -0.2054 -2.1609
H15 0.4917 -1.7649 -1.2825   0.5483 -1.7481 -1.2825
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.9242 1.5380 1.5354 1.5354 2.4778 2.1592 2.1796 2.1796 2.1628 2.1628 2.1742 2.1801 2.1742 2.1801
S2 1.9242 2.7595 2.8292 2.8292 1.3740 3.7572 2.9181 2.9181 3.8132 3.8132 2.9788 3.0332 2.9788 3.0332
C3 1.5380 2.7595 2.5310 2.5310 3.7715 1.0951 1.0931 1.0931 2.7830 2.7830 2.7614 3.4879 2.7614 3.4879
C4 1.5354 2.8292 2.5310 2.5356 2.9432 2.7753 3.4852 2.7635 1.0962 2.7837 1.0922 1.0942 3.4859 2.7750
C5 1.5354 2.8292 2.5310 2.5356 2.9432 2.7753 2.7635 3.4852 2.7837 1.0962 3.4859 2.7750 1.0922 1.0942
H6 2.4778 1.3740 3.7715 2.9432 2.9432 4.6086 4.0492 4.0492 3.9501 3.9501 3.2814 2.6274 3.2814 2.6274
H7 2.1592 3.7572 1.0951 2.7753 2.7753 4.6086 1.7784 1.7784 2.5773 2.5773 3.1147 3.7812 3.1147 3.7812
H8 2.1796 2.9181 1.0931 3.4852 2.7635 4.0492 1.7784 1.7786 3.7866 3.1218 3.7624 4.3303 2.5434 3.7670
H9 2.1796 2.9181 1.0931 2.7635 3.4852 4.0492 1.7784 1.7786 3.1218 3.7866 2.5434 3.7670 3.7624 4.3303
H10 2.1628 3.8132 2.7830 1.0962 2.7837 3.9501 2.5773 3.7866 3.1218 2.5823 1.7815 1.7753 3.7860 3.1265
H11 2.1628 3.8132 2.7830 2.7837 1.0962 3.9501 2.5773 3.1218 3.7866 2.5823 3.7860 3.1265 1.7815 1.7753
H12 2.1742 2.9788 2.7614 1.0922 3.4859 3.2814 3.1147 3.7624 2.5434 1.7815 3.7860 1.7762 4.3219 3.7736
H13 2.1801 3.0332 3.4879 1.0942 2.7750 2.6274 3.7812 4.3303 3.7670 1.7753 3.1265 1.7762 3.7736 2.5649
H14 2.1742 2.9788 2.7614 3.4859 1.0922 3.2814 3.1147 2.5434 3.7624 3.7860 1.7815 4.3219 3.7736 1.7762
H15 2.1801 3.0332 3.4879 2.7750 1.0942 2.6274 3.7812 3.7670 4.3303 3.1265 1.7753 3.7736 2.5649 1.7762
Maximum atom distance is 4.6086Å 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 105.152 S2 C1 C4 109.212
S2 C1 C5 109.212 C3 C1 C4 110.871
C3 C1 C5 110.871 C4 C1 C5 111.317
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 95.960 C1 C3 H7 109.011
C1 C3 H8 110.726 C1 C3 H9 110.726
C1 C4 H10 109.408 C1 C4 H12 110.545
C1 C4 H13 110.889 C1 C5 H11 109.408
C1 C5 H14 110.545 C1 C5 H15 110.889
H7 C3 H8 108.723 H7 C3 H9 108.723
H8 C3 H9 108.883 H10 C4 H12 108.996
H10 C4 H13 108.291 H11 C5 H14 108.996
H11 C5 H15 108.291 H12 C4 H13 108.659
H14 C5 H15 108.659

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