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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

wB97X-D/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3449 -0.0085 0.0000   0.3450 0.0065 0.0000
S2 -1.4979 0.0917 0.0000   -1.5005 0.0263 0.0000
C3 0.8317 1.4446 0.0000   0.7679 1.4795 0.0000
C4 0.8317 -0.7316 1.2579   0.8628 -0.6947 1.2579
C5 0.8317 -0.7316 -1.2579   0.8628 -0.6947 -1.2579
H6 -1.7302 -1.2303 0.0000   -1.6748 -1.3047 0.0000
H7 1.9266 1.4628 0.0000   1.8609 1.5454 0.0000
H8 0.4824 1.9797 -0.8878   0.3955 1.9988 -0.8878
H9 0.4824 1.9797 0.8878   0.3955 1.9988 0.8878
H10 1.9278 -0.7564 1.2740   1.9590 -0.6716 1.2740
H11 1.9278 -0.7564 -1.2740   1.9590 -0.6716 -1.2740
H12 0.4823 -0.2265 2.1617   0.4918 -0.2053 2.1617
H13 0.4724 -1.7651 1.2836   0.5489 -1.7428 1.2836
H14 0.4823 -0.2265 -2.1617   0.4918 -0.2053 -2.1617
H15 0.4724 -1.7651 -1.2836   0.5489 -1.7428 -1.2836
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8455 1.5324 1.5304 1.5304 2.4081 2.1602 2.1817 2.1817 2.1652 2.1652 2.1770 2.1793 2.1770 2.1793
S2 1.8455 2.6939 2.7726 2.7726 1.3423 3.6887 2.8764 2.8764 3.7520 3.7520 2.9488 2.9962 2.9488 2.9962
C3 1.5324 2.6939 2.5136 2.5136 3.7038 1.0951 1.0939 1.0939 2.7693 2.7693 2.7546 3.4754 2.7546 3.4754
C4 1.5304 2.7726 2.5136 2.5158 2.8972 2.7562 3.4752 2.7587 1.0965 2.7591 1.0927 1.0944 3.4743 2.7670
C5 1.5304 2.7726 2.5136 2.5158 2.8972 2.7562 2.7587 3.4752 2.7591 1.0965 3.4743 2.7670 1.0927 1.0944
H6 2.4081 1.3423 3.7038 2.8972 2.8972 4.5414 3.9985 3.9985 3.9024 3.9024 3.2521 2.6047 3.2521 2.6047
H7 2.1602 3.6887 1.0951 2.7562 2.7562 4.5414 1.7723 1.7723 2.5589 2.5589 3.1004 3.7658 3.1004 3.7658
H8 2.1817 2.8764 1.0939 3.4752 2.7587 3.9985 1.7723 1.7756 3.7748 3.1184 3.7639 4.3287 2.5476 3.7656
H9 2.1817 2.8764 1.0939 2.7587 3.4752 3.9985 1.7723 1.7756 3.1184 3.7748 2.5476 3.7656 3.7639 4.3287
H10 2.1652 3.7520 2.7693 1.0965 2.7591 3.9024 2.5589 3.7748 3.1184 2.5481 1.7771 1.7708 3.7649 3.1108
H11 2.1652 3.7520 2.7693 2.7591 1.0965 3.9024 2.5589 3.1184 3.7748 2.5481 3.7649 3.1108 1.7771 1.7708
H12 2.1770 2.9488 2.7546 1.0927 3.4743 3.2521 3.1004 3.7639 2.5476 1.7771 3.7649 1.7715 4.3235 3.7732
H13 2.1793 2.9962 3.4754 1.0944 2.7670 2.6047 3.7658 4.3287 3.7656 1.7708 3.1108 1.7715 3.7732 2.5671
H14 2.1770 2.9488 2.7546 3.4743 1.0927 3.2521 3.1004 2.5476 3.7639 3.7649 1.7771 4.3235 3.7732 1.7715
H15 2.1793 2.9962 3.4754 2.7670 1.0944 2.6047 3.7658 3.7656 4.3287 3.1108 1.7708 3.7732 2.5671 1.7715
Maximum atom distance is 4.5414Å 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 105.406 S2 C1 C4 110.075
S2 C1 C5 110.075 C3 C1 C4 110.306
C3 C1 C5 110.306 C4 C1 C5 110.558
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.852 C1 C3 H7 109.471
C1 C3 H8 111.249 C1 C3 H9 111.249
C1 C4 H10 109.920 C1 C4 H12 111.085
C1 C4 H13 111.164 C1 C5 H11 109.920
C1 C5 H14 111.085 C1 C5 H15 111.164
H7 C3 H8 108.129 H7 C3 H9 108.129
H8 C3 H9 108.509 H10 C4 H12 108.532
H10 C4 H13 107.849 H11 C5 H14 108.532
H11 C5 H15 107.849 H12 C4 H13 108.187
H14 C5 H15 108.187

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