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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/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3457 -0.0072 0.0000   -0.3458 -0.0033 0.0000
S2 -1.5015 0.0884 0.0000   1.5035 -0.0426 0.0000
C3 0.8346 1.4450 0.0000   -0.7902 -1.4698 0.0000
C4 0.8346 -0.7303 1.2579   -0.8565 0.7045 1.2579
C5 0.8346 -0.7303 -1.2579   -0.8565 0.7045 -1.2579
H6 -1.7558 -1.2187 0.0000   1.7178 1.2717 0.0000
H7 1.9210 1.4635 0.0000   -1.8755 -1.5214 0.0000
H8 0.4883 1.9776 -0.8797   -0.4278 -1.9915 -0.8797
H9 0.4883 1.9776 0.8797   -0.4278 -1.9915 0.8797
H10 1.9221 -0.7555 1.2719   -1.9442 0.6965 1.2719
H11 1.9221 -0.7555 -1.2719   -1.9442 0.6965 -1.2719
H12 0.4919 -0.2283 2.1553   -0.4986 0.2132 2.1553
H13 0.4781 -1.7554 1.2874   -0.5314 1.7400 1.2874
H14 0.4919 -0.2283 -2.1553   -0.4986 0.2132 -2.1553
H15 0.4781 -1.7554 -1.2874   -0.5314 1.7400 -1.2874
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8497 1.5324 1.5311 1.5311 2.4257 2.1551 2.1757 2.1757 2.1593 2.1593 2.1715 2.1751 2.1715 2.1751
S2 1.8497 2.7014 2.7767 2.7767 1.3316 3.6884 2.8813 2.8813 3.7484 3.7484 2.9528 2.9960 2.9528 2.9960
C3 1.5324 2.7014 2.5128 2.5128 3.7156 1.0865 1.0851 1.0851 2.7645 2.7645 2.7501 3.4680 2.7501 3.4680
C4 1.5311 2.7767 2.5128 2.5158 2.9208 2.7523 3.4672 2.7560 1.0878 2.7537 1.0839 1.0857 3.4669 2.7670
C5 1.5311 2.7767 2.5128 2.5158 2.9208 2.7523 2.7560 3.4672 2.7537 1.0878 3.4669 2.7670 1.0839 1.0857
H6 2.4257 1.3316 3.7156 2.9208 2.9208 4.5512 4.0032 4.0032 3.9191 3.9191 3.2678 2.6336 3.2678 2.6336
H7 2.1551 3.6884 1.0865 2.7523 2.7523 4.5512 1.7580 1.7580 2.5576 2.5576 3.0903 3.7550 3.0903 3.7550
H8 2.1757 2.8813 1.0851 3.4672 2.7560 4.0032 1.7580 1.7593 3.7622 3.1111 3.7519 4.3164 2.5481 3.7551
H9 2.1757 2.8813 1.0851 2.7560 3.4672 4.0032 1.7580 1.7593 3.1111 3.7622 2.5481 3.7551 3.7519 4.3164
H10 2.1593 3.7484 2.7645 1.0878 2.7537 3.9191 2.5576 3.7622 3.1111 2.5437 1.7618 1.7564 3.7509 3.1040
H11 2.1593 3.7484 2.7645 2.7537 1.0878 3.9191 2.5576 3.1111 3.7622 2.5437 3.7509 3.1040 1.7618 1.7564
H12 2.1715 2.9528 2.7501 1.0839 3.4669 3.2678 3.0903 3.7519 2.5481 1.7618 3.7509 1.7565 4.3106 3.7663
H13 2.1751 2.9960 3.4680 1.0857 2.7670 2.6336 3.7550 4.3164 3.7551 1.7564 3.1040 1.7565 3.7663 2.5749
H14 2.1715 2.9528 2.7501 3.4669 1.0839 3.2678 3.0903 2.5481 3.7519 3.7509 1.7618 4.3106 3.7663 1.7565
H15 2.1751 2.9960 3.4680 2.7670 1.0857 2.6336 3.7550 3.7551 4.3164 3.1040 1.7564 3.7663 2.5749 1.7565
Maximum atom distance is 4.5512Å 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 105.642 S2 C1 C4 110.081
S2 C1 C5 110.081 C3 C1 C4 110.224
C3 C1 C5 110.224 C4 C1 C5 110.485
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 98.046 C1 C3 H7 109.581
C1 C3 H8 111.302 C1 C3 H9 111.302
C1 C4 H10 109.920 C1 C4 H12 111.130
C1 C4 H13 111.308 C1 C5 H11 109.920
C1 C5 H14 111.130 C1 C5 H15 111.308
H7 C3 H8 108.109 H7 C3 H9 108.109
H8 C3 H9 108.329 H10 C4 H12 108.433
H10 C4 H13 107.822 H11 C5 H14 108.433
H11 C5 H15 107.822 H12 C4 H13 108.116
H14 C5 H15 108.116

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