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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 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
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3963 |
-0.0066 |
0.0000 |
|
0.3963 |
0.0068 |
0.0000 |
| S2 |
-1.5616 |
0.0877 |
0.0000 |
|
-1.5637 |
0.0348 |
0.0000 |
| C3 |
0.8616 |
1.4724 |
0.0000 |
|
0.8113 |
1.5007 |
0.0000 |
| C4 |
0.8616 |
-0.7397 |
1.2809 |
|
0.8862 |
-0.7101 |
1.2809 |
| C5 |
0.8616 |
-0.7397 |
-1.2809 |
|
0.8862 |
-0.7101 |
-1.2809 |
| H6 |
-1.7632 |
-1.2876 |
0.0000 |
|
-1.7186 |
-1.3466 |
0.0000 |
| H7 |
1.9654 |
1.5022 |
0.0000 |
|
1.9135 |
1.5679 |
0.0000 |
| H8 |
0.4950 |
1.9972 |
-0.8966 |
|
0.4271 |
2.0128 |
-0.8966 |
| H9 |
0.4950 |
1.9972 |
0.8966 |
|
0.4271 |
2.0128 |
0.8966 |
| H10 |
1.9667 |
-0.7587 |
1.3123 |
|
1.9913 |
-0.6917 |
1.3123 |
| H11 |
1.9667 |
-0.7587 |
-1.3123 |
|
1.9913 |
-0.6917 |
-1.3123 |
| H12 |
0.4876 |
-0.2252 |
2.1790 |
|
0.4949 |
-0.2085 |
2.1790 |
| H13 |
0.4993 |
-1.7811 |
1.2930 |
|
0.5593 |
-1.7632 |
1.2930 |
| H14 |
0.4876 |
-0.2252 |
-2.1790 |
|
0.4949 |
-0.2085 |
-2.1790 |
| H15 |
0.4993 |
-1.7811 |
-1.2930 |
|
0.5593 |
-1.7632 |
-1.2930 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.9603 |
1.5504 |
1.5474 |
1.5474 |
2.5109 |
2.1768 |
2.1975 |
2.1975 |
2.1803 |
2.1803 |
2.1918 |
2.1980 |
2.1918 |
2.1980 |
| S2 |
1.9603 |
| 2.7909 |
2.8631 |
2.8631 |
1.3900 |
3.8001 |
2.9461 |
2.9461 |
3.8585 |
3.8585 |
3.0075 |
3.0679 |
3.0075 |
3.0679 |
| C3 |
1.5504 |
2.7909 |
| 2.5561 |
2.5561 |
3.8088 |
1.1042 |
1.1017 |
1.1017 |
2.8145 |
2.8145 |
2.7874 |
3.5197 |
2.7874 |
3.5197 |
| C4 |
1.5474 |
2.8631 |
2.5561 |
| 2.5617 |
2.9716 |
2.8080 |
3.5166 |
2.7880 |
1.1057 |
2.8189 |
1.1006 |
1.1027 |
3.5178 |
2.8001 |
| C5 |
1.5474 |
2.8631 |
2.5561 |
2.5617 |
| 2.9716 |
2.8080 |
2.7880 |
3.5166 |
2.8189 |
1.1057 |
3.5178 |
2.8001 |
1.1006 |
1.1027 |
| H6 |
2.5109 |
1.3900 |
3.8088 |
2.9716 |
2.9716 |
| 4.6568 |
4.0857 |
4.0857 |
3.9893 |
3.9893 |
3.3080 |
2.6522 |
3.3080 |
2.6522 |
| H7 |
2.1768 |
3.8001 |
1.1042 |
2.8080 |
2.8080 |
4.6568 |
| 1.7920 |
1.7920 |
2.6142 |
2.6142 |
3.1489 |
3.8212 |
3.1489 |
3.8212 |
| H8 |
2.1975 |
2.9461 |
1.1017 |
3.5166 |
2.7880 |
4.0857 |
1.7920 |
| 1.7932 |
3.8263 |
3.1518 |
3.7945 |
4.3669 |
2.5658 |
3.7991 |
| H9 |
2.1975 |
2.9461 |
1.1017 |
2.7880 |
3.5166 |
4.0857 |
1.7920 |
1.7932 |
| 3.1518 |
3.8263 |
2.5658 |
3.7991 |
3.7945 |
4.3669 |
| H10 |
2.1803 |
3.8585 |
2.8145 |
1.1057 |
2.8189 |
3.9893 |
2.6142 |
3.8263 |
3.1518 |
| 2.6246 |
1.7955 |
1.7886 |
3.8291 |
3.1601 |
| H11 |
2.1803 |
3.8585 |
2.8145 |
2.8189 |
1.1057 |
3.9893 |
2.6142 |
3.1518 |
3.8263 |
2.6246 |
| 3.8291 |
3.1601 |
1.7955 |
1.7886 |
| H12 |
2.1918 |
3.0075 |
2.7874 |
1.1006 |
3.5178 |
3.3080 |
3.1489 |
3.7945 |
2.5658 |
1.7955 |
3.8291 |
| 1.7906 |
4.3579 |
3.8047 |
| H13 |
2.1980 |
3.0679 |
3.5197 |
1.1027 |
2.8001 |
2.6522 |
3.8212 |
4.3669 |
3.7991 |
1.7886 |
3.1601 |
1.7906 |
| 3.8047 |
2.5860 |
| H14 |
2.1918 |
3.0075 |
2.7874 |
3.5178 |
1.1006 |
3.3080 |
3.1489 |
2.5658 |
3.7945 |
3.8291 |
1.7955 |
4.3579 |
3.8047 |
| 1.7906 |
| H15 |
2.1980 |
3.0679 |
3.5197 |
2.8001 |
1.1027 |
2.6522 |
3.8212 |
3.7991 |
4.3669 |
3.1601 |
1.7886 |
3.8047 |
2.5860 |
1.7906 |
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Maximum atom distance is 4.6568Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
104.704 |
|
S2 |
C1 |
C4 |
108.851 |
|
S2 |
C1 |
C5 |
108.851 |
|
C3 |
C1 |
C4 |
111.204 |
|
C3 |
C1 |
C5 |
111.204 |
|
C4 |
C1 |
C5 |
111.736 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
95.581 |
|
C1 |
C3 |
H7 |
109.009 |
|
C1 |
C3 |
H8 |
110.768 |
|
C1 |
C3 |
H9 |
110.768 |
|
C1 |
C4 |
H10 |
109.402 |
|
C1 |
C4 |
H12 |
110.597 |
|
C1 |
C4 |
H13 |
110.960 |
|
C1 |
C5 |
H11 |
109.402 |
|
C1 |
C5 |
H14 |
110.597 |
|
C1 |
C5 |
H15 |
110.960 |
|
H7 |
C3 |
H8 |
108.652 |
|
H7 |
C3 |
H9 |
108.652 |
|
H8 |
C3 |
H9 |
108.940 |
|
H10 |
C4 |
H12 |
108.937 |
|
H10 |
C4 |
H13 |
108.169 |
|
H11 |
C5 |
H14 |
108.937 |
|
H11 |
C5 |
H15 |
108.169 |
|
H12 |
C4 |
H13 |
108.718 |
|
H14 |
C5 |
H15 |
108.718 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.