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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
B1B95/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3513 |
-0.0101 |
0.0000 |
|
-0.3514 |
-0.0066 |
0.0000 |
S2 |
-1.4976 |
0.0937 |
0.0000 |
|
1.5004 |
-0.0225 |
0.0000 |
C3 |
0.8302 |
1.4378 |
0.0000 |
|
-0.7610 |
-1.4756 |
0.0000 |
C4 |
0.8302 |
-0.7291 |
1.2542 |
|
-0.8638 |
0.6889 |
1.2542 |
C5 |
0.8302 |
-0.7291 |
-1.2542 |
|
-0.8638 |
0.6889 |
-1.2542 |
H6 |
-1.7206 |
-1.2405 |
0.0000 |
|
1.6598 |
1.3207 |
0.0000 |
H7 |
1.9292 |
1.4635 |
0.0000 |
|
-1.8575 |
-1.5534 |
0.0000 |
H8 |
0.4763 |
1.9740 |
-0.8904 |
|
-0.3821 |
-1.9943 |
-0.8904 |
H9 |
0.4763 |
1.9740 |
0.8904 |
|
-0.3821 |
-1.9943 |
0.8904 |
H10 |
1.9305 |
-0.7549 |
1.2782 |
|
-1.9642 |
0.6624 |
1.2782 |
H11 |
1.9305 |
-0.7549 |
-1.2782 |
|
-1.9642 |
0.6624 |
-1.2782 |
H12 |
0.4739 |
-0.2221 |
2.1592 |
|
-0.4840 |
0.1994 |
2.1592 |
H13 |
0.4704 |
-1.7667 |
1.2796 |
|
-0.5537 |
1.7423 |
1.2796 |
H14 |
0.4739 |
-0.2221 |
-2.1592 |
|
-0.4840 |
0.1994 |
-2.1592 |
H15 |
0.4704 |
-1.7667 |
-1.2796 |
|
-0.5537 |
1.7423 |
-1.2796 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.8518 |
1.5251 |
1.5229 |
1.5229 |
2.4097 |
2.1590 |
2.1783 |
2.1783 |
2.1639 |
2.1639 |
2.1731 |
2.1765 |
2.1731 |
2.1765 |
S2 |
1.8518 |
| 2.6880 |
2.7692 |
2.7692 |
1.3527 |
3.6904 |
2.8678 |
2.8678 |
3.7558 |
3.7558 |
2.9409 |
2.9952 |
2.9409 |
2.9952 |
C3 |
1.5251 |
2.6880 |
| 2.5038 |
2.5038 |
3.6986 |
1.0993 |
1.0979 |
1.0979 |
2.7663 |
2.7663 |
2.7467 |
3.4692 |
2.7467 |
3.4692 |
C4 |
1.5229 |
2.7692 |
2.5038 |
| 2.5084 |
2.8881 |
2.7547 |
3.4686 |
2.7503 |
1.1009 |
2.7613 |
1.0968 |
1.0985 |
3.4692 |
2.7616 |
C5 |
1.5229 |
2.7692 |
2.5038 |
2.5084 |
| 2.8881 |
2.7547 |
2.7503 |
3.4686 |
2.7613 |
1.1009 |
3.4692 |
2.7616 |
1.0968 |
1.0985 |
H6 |
2.4097 |
1.3527 |
3.6986 |
2.8881 |
2.8881 |
| 4.5423 |
3.9940 |
3.9940 |
3.8988 |
3.8988 |
3.2428 |
2.5913 |
3.2428 |
2.5913 |
H7 |
2.1590 |
3.6904 |
1.0993 |
2.7547 |
2.7547 |
4.5423 |
| 1.7788 |
1.7788 |
2.5602 |
2.5602 |
3.1018 |
3.7682 |
3.1018 |
3.7682 |
H8 |
2.1783 |
2.8678 |
1.0979 |
3.4686 |
2.7503 |
3.9940 |
1.7788 |
| 1.7808 |
3.7768 |
3.1163 |
3.7581 |
4.3245 |
2.5362 |
3.7608 |
H9 |
2.1783 |
2.8678 |
1.0979 |
2.7503 |
3.4686 |
3.9940 |
1.7788 |
1.7808 |
| 3.1163 |
3.7768 |
2.5362 |
3.7608 |
3.7581 |
4.3245 |
H10 |
2.1639 |
3.7558 |
2.7663 |
1.1009 |
2.7613 |
3.8988 |
2.5602 |
3.7768 |
3.1163 |
| 2.5564 |
1.7837 |
1.7765 |
3.7711 |
3.1142 |
H11 |
2.1639 |
3.7558 |
2.7663 |
2.7613 |
1.1009 |
3.8988 |
2.5602 |
3.1163 |
3.7768 |
2.5564 |
| 3.7711 |
3.1142 |
1.7837 |
1.7765 |
H12 |
2.1731 |
2.9409 |
2.7467 |
1.0968 |
3.4692 |
3.2428 |
3.1018 |
3.7581 |
2.5362 |
1.7837 |
3.7711 |
| 1.7775 |
4.3184 |
3.7698 |
H13 |
2.1765 |
2.9952 |
3.4692 |
1.0985 |
2.7616 |
2.5913 |
3.7682 |
4.3245 |
3.7608 |
1.7765 |
3.1142 |
1.7775 |
| 3.7698 |
2.5592 |
H14 |
2.1731 |
2.9409 |
2.7467 |
3.4692 |
1.0968 |
3.2428 |
3.1018 |
2.5362 |
3.7581 |
3.7711 |
1.7837 |
4.3184 |
3.7698 |
| 1.7775 |
H15 |
2.1765 |
2.9952 |
3.4692 |
2.7616 |
1.0985 |
2.5913 |
3.7682 |
3.7608 |
4.3245 |
3.1142 |
1.7765 |
3.7698 |
2.5592 |
1.7775 |
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Maximum atom distance is 4.5423Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
105.087 |
|
S2 |
C1 |
C4 |
109.904 |
S2 |
C1 |
C5 |
109.904 |
|
C3 |
C1 |
C4 |
110.456 |
C3 |
C1 |
C5 |
110.456 |
|
C4 |
C1 |
C5 |
110.883 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
96.277 |
|
C1 |
C3 |
H7 |
109.637 |
C1 |
C3 |
H8 |
111.246 |
|
C1 |
C3 |
H9 |
111.246 |
C1 |
C4 |
H10 |
110.077 |
|
C1 |
C4 |
H12 |
111.048 |
C1 |
C4 |
H13 |
111.220 |
|
C1 |
C5 |
H11 |
110.077 |
C1 |
C5 |
H14 |
111.048 |
|
C1 |
C5 |
H15 |
111.220 |
H7 |
C3 |
H8 |
108.110 |
|
H7 |
C3 |
H9 |
108.110 |
H8 |
C3 |
H9 |
108.384 |
|
H10 |
C4 |
H12 |
108.510 |
H10 |
C4 |
H13 |
107.746 |
|
H11 |
C5 |
H14 |
108.510 |
H11 |
C5 |
H15 |
107.746 |
|
H12 |
C4 |
H13 |
108.130 |
H14 |
C5 |
H15 |
108.130 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.