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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
B3LYP/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4217 |
0.0000 |
|
0.0000 |
0.0000 |
0.4217 |
| S2 |
-1.7349 |
-0.2659 |
0.0000 |
|
1.6942 |
-0.3736 |
-0.2659 |
| H3 |
-0.1798 |
1.5055 |
0.0000 |
|
0.1755 |
-0.0387 |
1.5055 |
| H4 |
-1.3728 |
-1.5784 |
0.0000 |
|
1.3405 |
-0.2956 |
-1.5784 |
| C5 |
0.7686 |
0.0408 |
1.2814 |
|
-1.0265 |
-1.0858 |
0.0408 |
| C6 |
0.7686 |
0.0408 |
-1.2814 |
|
-0.4746 |
1.4168 |
0.0408 |
| H7 |
0.9328 |
-1.0443 |
1.3311 |
|
-1.1975 |
-1.0990 |
-1.0443 |
| H8 |
0.9328 |
-1.0443 |
-1.3311 |
|
-0.6242 |
1.5007 |
-1.0443 |
| H9 |
1.7541 |
0.5291 |
1.2943 |
|
-1.9917 |
-0.8861 |
0.5291 |
| H10 |
0.2197 |
0.3426 |
2.1800 |
|
-0.6840 |
-2.0815 |
0.3426 |
| H11 |
0.2197 |
0.3426 |
-2.1800 |
|
0.2549 |
2.1762 |
0.3426 |
| H12 |
1.7541 |
0.5291 |
-1.2943 |
|
-1.4342 |
1.6417 |
0.5291 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.8662 |
1.0986 |
2.4259 |
1.5420 |
1.5420 |
2.1888 |
2.1888 |
2.1826 |
2.1925 |
2.1925 |
2.1826 |
| S2 |
1.8662 |
| 2.3572 |
1.3616 |
2.8290 |
2.8290 |
3.0812 |
3.0812 |
3.8053 |
2.9905 |
2.9905 |
3.8053 |
| H3 |
1.0986 |
2.3572 |
| 3.3066 |
2.1648 |
2.1648 |
3.0840 |
3.0840 |
2.5236 |
2.5029 |
2.5029 |
2.5236 |
| H4 |
2.4259 |
1.3616 |
3.3066 |
| 2.9748 |
2.9748 |
2.7153 |
2.7153 |
3.9868 |
3.3134 |
3.3134 |
3.9868 |
| C5 |
1.5420 |
2.8290 |
2.1648 |
2.9748 |
| 2.5628 |
1.0986 |
2.8336 |
1.0999 |
1.0954 |
3.5176 |
2.8007 |
| C6 |
1.5420 |
2.8290 |
2.1648 |
2.9748 |
2.5628 |
| 2.8336 |
1.0986 |
2.8007 |
3.5176 |
1.0954 |
1.0999 |
| H7 |
2.1888 |
3.0812 |
3.0840 |
2.7153 |
1.0986 |
2.8336 |
| 2.6622 |
1.7752 |
1.7755 |
3.8418 |
3.1690 |
| H8 |
2.1888 |
3.0812 |
3.0840 |
2.7153 |
2.8336 |
1.0986 |
2.6622 |
| 3.1690 |
3.8418 |
1.7755 |
1.7752 |
| H9 |
2.1826 |
3.8053 |
2.5236 |
3.9868 |
1.0999 |
2.8007 |
1.7752 |
3.1690 |
| 1.7815 |
3.8026 |
2.5886 |
| H10 |
2.1925 |
2.9905 |
2.5029 |
3.3134 |
1.0954 |
3.5176 |
1.7755 |
3.8418 |
1.7815 |
| 4.3600 |
3.8026 |
| H11 |
2.1925 |
2.9905 |
2.5029 |
3.3134 |
3.5176 |
1.0954 |
3.8418 |
1.7755 |
3.8026 |
4.3600 |
| 1.7815 |
| H12 |
2.1826 |
3.8053 |
2.5236 |
3.9868 |
2.8007 |
1.0999 |
3.1690 |
1.7752 |
2.5886 |
3.8026 |
1.7815 |
|
Maximum atom distance is 4.3600Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C5 |
111.860 |
|
S2 |
C1 |
C6 |
111.860 |
|
C5 |
C1 |
C6 |
112.402 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H4 |
96.198 |
|
C1 |
C5 |
H7 |
110.859 |
|
C1 |
C5 |
H9 |
110.287 |
|
C1 |
C5 |
H10 |
111.344 |
|
C1 |
C6 |
H8 |
110.859 |
|
C1 |
C6 |
H11 |
111.344 |
|
C1 |
C6 |
H12 |
110.287 |
|
S2 |
C1 |
H3 |
102.204 |
|
H3 |
C1 |
C5 |
108.980 |
|
H3 |
C1 |
C6 |
108.980 |
|
H7 |
C5 |
H9 |
107.696 |
|
H7 |
C5 |
H10 |
108.049 |
|
H8 |
C6 |
H11 |
108.049 |
|
H8 |
C6 |
H12 |
107.696 |
|
H9 |
C5 |
H10 |
108.486 |
|
H11 |
C6 |
H12 |
108.486 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.