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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.3527 |
-0.0106 |
0.0000 |
S2 |
-1.5081 |
0.0951 |
0.0000 |
C3 |
0.8366 |
1.4473 |
0.0000 |
C4 |
0.8366 |
-0.7354 |
1.2623 |
C5 |
0.8366 |
-0.7354 |
-1.2623 |
H6 |
-1.7473 |
-1.2306 |
0.0000 |
H7 |
1.9319 |
1.4712 |
0.0000 |
H8 |
0.4865 |
1.9837 |
-0.8869 |
H9 |
0.4865 |
1.9837 |
0.8869 |
H10 |
1.9333 |
-0.7628 |
1.2826 |
H11 |
1.9333 |
-0.7628 |
-1.2826 |
H12 |
0.4874 |
-0.2304 |
2.1664 |
H13 |
0.4775 |
-1.7689 |
1.2902 |
H14 |
0.4874 |
-0.2304 |
-2.1664 |
H15 |
0.4775 |
-1.7689 |
-1.2902 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.8638 |
1.5361 |
1.5339 |
1.5339 |
2.4286 |
2.1655 |
2.1867 |
2.1867 |
2.1700 |
2.1700 |
2.1817 |
2.1844 |
2.1817 |
2.1844 |
S2 |
1.8638 |
| 2.7067 |
2.7894 |
2.7894 |
1.3470 |
3.7050 |
2.8864 |
2.8864 |
3.7715 |
3.7715 |
2.9633 |
3.0136 |
2.9633 |
3.0136 |
C3 |
1.5361 |
2.7067 |
| 2.5214 |
2.5214 |
3.7212 |
1.0955 |
1.0940 |
1.0940 |
2.7807 |
2.7807 |
2.7622 |
3.4839 |
2.7622 |
3.4839 |
C4 |
1.5339 |
2.7894 |
2.5214 |
| 2.5246 |
2.9180 |
2.7681 |
3.4836 |
2.7671 |
1.0972 |
2.7713 |
1.0928 |
1.0945 |
3.4833 |
2.7771 |
C5 |
1.5339 |
2.7894 |
2.5214 |
2.5246 |
| 2.9180 |
2.7681 |
2.7671 |
3.4836 |
2.7713 |
1.0972 |
3.4833 |
2.7771 |
1.0928 |
1.0945 |
H6 |
2.4286 |
1.3470 |
3.7212 |
2.9180 |
2.9180 |
| 4.5646 |
4.0134 |
4.0134 |
3.9256 |
3.9256 |
3.2692 |
2.6275 |
3.2692 |
2.6275 |
H7 |
2.1655 |
3.7050 |
1.0955 |
2.7681 |
2.7681 |
4.5646 |
| 1.7716 |
1.7716 |
2.5760 |
2.5760 |
3.1105 |
3.7787 |
3.1105 |
3.7787 |
H8 |
2.1867 |
2.8864 |
1.0940 |
3.4836 |
2.7671 |
4.0134 |
1.7716 |
| 1.7738 |
3.7872 |
3.1293 |
3.7716 |
4.3384 |
2.5572 |
3.7742 |
H9 |
2.1867 |
2.8864 |
1.0940 |
2.7671 |
3.4836 |
4.0134 |
1.7716 |
1.7738 |
| 3.1293 |
3.7872 |
2.5572 |
3.7742 |
3.7716 |
4.3384 |
H10 |
2.1700 |
3.7715 |
2.7807 |
1.0972 |
2.7713 |
3.9256 |
2.5760 |
3.7872 |
3.1293 |
| 2.5652 |
1.7762 |
1.7697 |
3.7775 |
3.1227 |
H11 |
2.1700 |
3.7715 |
2.7807 |
2.7713 |
1.0972 |
3.9256 |
2.5760 |
3.1293 |
3.7872 |
2.5652 |
| 3.7775 |
3.1227 |
1.7762 |
1.7697 |
H12 |
2.1817 |
2.9633 |
2.7622 |
1.0928 |
3.4833 |
3.2692 |
3.1105 |
3.7716 |
2.5572 |
1.7762 |
3.7775 |
| 1.7705 |
4.3328 |
3.7836 |
H13 |
2.1844 |
3.0136 |
3.4839 |
1.0945 |
2.7771 |
2.6275 |
3.7787 |
4.3384 |
3.7742 |
1.7697 |
3.1227 |
1.7705 |
| 3.7836 |
2.5804 |
H14 |
2.1817 |
2.9633 |
2.7622 |
3.4833 |
1.0928 |
3.2692 |
3.1105 |
2.5572 |
3.7716 |
3.7775 |
1.7762 |
4.3328 |
3.7836 |
| 1.7705 |
H15 |
2.1844 |
3.0136 |
3.4839 |
2.7771 |
1.0945 |
2.6275 |
3.7787 |
3.7742 |
4.3384 |
3.1227 |
1.7697 |
3.7836 |
2.5804 |
1.7705 |
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Maximum atom distance is 4.5646Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.