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Geometry for CH3CHSHCH3 (2-Propanethiol) 1A' CS

1910171554
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 INChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N

B1B95/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4127 0.3872 0.0000   0.0172 0.4123 0.3872
S2 0.0546 -1.3878 0.0000   -0.0023 -0.0545 -1.3878
H3 -1.5046 0.3381 0.0000   0.0629 1.5033 0.3381
H4 1.3842 -1.1798 0.0000   -0.0579 -1.3830 -1.1798
C5 0.0546 1.0901 1.2635   1.2601 -0.1073 1.0901
C6 0.0546 1.0901 -1.2635   -1.2646 -0.0017 1.0901
H7 1.1461 1.1170 1.3083   1.2592 -1.1998 1.1170
H8 1.1461 1.1170 -1.3083   -1.3550 -1.0904 1.1170
H9 -0.3050 2.1225 1.2802   1.2918 0.2512 2.1225
H10 -0.3071 0.5821 2.1567   2.1676 0.2167 0.5821
H11 -0.3050 2.1225 -1.2802   -1.2663 0.3582 2.1225
H12 -0.3071 0.5821 -2.1567   -2.1419 0.3970 0.5821
Atom - Atom Distances (Å)
  C1 S2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.8355 1.0930 2.3842 1.5194 1.5194 2.1619 2.1619 2.1592 2.1680 2.1592 2.1680
S2 1.8355 2.3259 1.3458 2.7814 2.7814 3.0294 3.0294 3.7538 2.9433 3.7538 2.9433
H3 1.0930 2.3259 3.2633 2.1431 2.1431 3.0569 3.0569 2.5025 2.4789 2.5025 2.4789
H4 2.3842 1.3458 3.2633 2.9183 2.9183 2.6540 2.6540 3.9240 3.2582 3.9240 3.2582
C5 1.5194 2.7814 2.1431 2.9183 2.5269 1.0928 2.7939 1.0934 1.0893 2.7686 3.4765
C6 1.5194 2.7814 2.1431 2.9183 2.5269 2.7939 1.0928 2.7686 3.4765 1.0934 1.0893
H7 2.1619 3.0294 3.0569 2.6540 1.0928 2.7939 2.6165 1.7656 1.7657 3.1332 3.7952
H8 2.1619 3.0294 3.0569 2.6540 2.7939 1.0928 2.6165 3.1332 3.7952 1.7656 1.7657
H9 2.1592 3.7538 2.5025 3.9240 1.0934 2.7686 1.7656 3.1332 1.7723 2.5604 3.7663
H10 2.1680 2.9433 2.4789 3.2582 1.0893 3.4765 1.7657 3.7952 1.7723 3.7663 4.3133
H11 2.1592 3.7538 2.5025 3.9240 2.7686 1.0934 3.1332 1.7656 2.5604 3.7663 1.7723
H12 2.1680 2.9433 2.4789 3.2582 3.4765 1.0893 3.7952 1.7657 3.7663 4.3133 1.7723
Maximum atom distance is 4.3133Å between atoms H10 and H12.
picture of 2-Propanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 C5 111.658 S2 C1 C6 111.658
C5 C1 C6 112.511
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H4 95.857 C1 C5 H7 110.650
C1 C5 H9 110.391 C1 C5 H10 111.347
C1 C6 H8 110.650 C1 C6 H11 110.391
C1 C6 H12 111.347 S2 C1 H3 102.176
H3 C1 C5 109.146 H3 C1 C6 109.146
H7 C5 H9 107.730 H7 C5 H10 108.031
H8 C6 H11 107.730 H8 C6 H12 108.031
H9 C5 H10 108.576 H11 C6 H12 108.576

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