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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
B2PLYP=FULL/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3808 |
-0.0054 |
0.0000 |
|
0.3808 |
0.0069 |
0.0000 |
S2 |
-1.5412 |
0.0853 |
0.0000 |
|
-1.5432 |
0.0356 |
0.0000 |
C3 |
0.8523 |
1.4586 |
0.0000 |
|
0.8049 |
1.4853 |
0.0000 |
C4 |
0.8523 |
-0.7319 |
1.2678 |
|
0.8755 |
-0.7041 |
1.2678 |
C5 |
0.8523 |
-0.7319 |
-1.2678 |
|
0.8755 |
-0.7041 |
-1.2678 |
H6 |
-1.7481 |
-1.2731 |
0.0000 |
|
-1.7062 |
-1.3288 |
0.0000 |
H7 |
1.9472 |
1.4807 |
0.0000 |
|
1.8985 |
1.5427 |
0.0000 |
H8 |
0.4908 |
1.9815 |
-0.8893 |
|
0.4267 |
1.9963 |
-0.8893 |
H9 |
0.4908 |
1.9815 |
0.8893 |
|
0.4267 |
1.9963 |
0.8893 |
H10 |
1.9482 |
-0.7498 |
1.2911 |
|
1.9713 |
-0.6866 |
1.2911 |
H11 |
1.9482 |
-0.7498 |
-1.2911 |
|
1.9713 |
-0.6866 |
-1.2911 |
H12 |
0.4860 |
-0.2212 |
2.1609 |
|
0.4929 |
-0.2054 |
2.1609 |
H13 |
0.4917 |
-1.7649 |
1.2825 |
|
0.5483 |
-1.7481 |
1.2825 |
H14 |
0.4860 |
-0.2212 |
-2.1609 |
|
0.4929 |
-0.2054 |
-2.1609 |
H15 |
0.4917 |
-1.7649 |
-1.2825 |
|
0.5483 |
-1.7481 |
-1.2825 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.9242 |
1.5380 |
1.5354 |
1.5354 |
2.4778 |
2.1592 |
2.1796 |
2.1796 |
2.1628 |
2.1628 |
2.1742 |
2.1801 |
2.1742 |
2.1801 |
S2 |
1.9242 |
| 2.7595 |
2.8292 |
2.8292 |
1.3740 |
3.7572 |
2.9181 |
2.9181 |
3.8132 |
3.8132 |
2.9788 |
3.0332 |
2.9788 |
3.0332 |
C3 |
1.5380 |
2.7595 |
| 2.5310 |
2.5310 |
3.7715 |
1.0951 |
1.0931 |
1.0931 |
2.7830 |
2.7830 |
2.7614 |
3.4879 |
2.7614 |
3.4879 |
C4 |
1.5354 |
2.8292 |
2.5310 |
| 2.5356 |
2.9432 |
2.7753 |
3.4852 |
2.7635 |
1.0962 |
2.7837 |
1.0922 |
1.0942 |
3.4859 |
2.7750 |
C5 |
1.5354 |
2.8292 |
2.5310 |
2.5356 |
| 2.9432 |
2.7753 |
2.7635 |
3.4852 |
2.7837 |
1.0962 |
3.4859 |
2.7750 |
1.0922 |
1.0942 |
H6 |
2.4778 |
1.3740 |
3.7715 |
2.9432 |
2.9432 |
| 4.6086 |
4.0492 |
4.0492 |
3.9501 |
3.9501 |
3.2814 |
2.6274 |
3.2814 |
2.6274 |
H7 |
2.1592 |
3.7572 |
1.0951 |
2.7753 |
2.7753 |
4.6086 |
| 1.7784 |
1.7784 |
2.5773 |
2.5773 |
3.1147 |
3.7812 |
3.1147 |
3.7812 |
H8 |
2.1796 |
2.9181 |
1.0931 |
3.4852 |
2.7635 |
4.0492 |
1.7784 |
| 1.7786 |
3.7866 |
3.1218 |
3.7624 |
4.3303 |
2.5434 |
3.7670 |
H9 |
2.1796 |
2.9181 |
1.0931 |
2.7635 |
3.4852 |
4.0492 |
1.7784 |
1.7786 |
| 3.1218 |
3.7866 |
2.5434 |
3.7670 |
3.7624 |
4.3303 |
H10 |
2.1628 |
3.8132 |
2.7830 |
1.0962 |
2.7837 |
3.9501 |
2.5773 |
3.7866 |
3.1218 |
| 2.5823 |
1.7815 |
1.7753 |
3.7860 |
3.1265 |
H11 |
2.1628 |
3.8132 |
2.7830 |
2.7837 |
1.0962 |
3.9501 |
2.5773 |
3.1218 |
3.7866 |
2.5823 |
| 3.7860 |
3.1265 |
1.7815 |
1.7753 |
H12 |
2.1742 |
2.9788 |
2.7614 |
1.0922 |
3.4859 |
3.2814 |
3.1147 |
3.7624 |
2.5434 |
1.7815 |
3.7860 |
| 1.7762 |
4.3219 |
3.7736 |
H13 |
2.1801 |
3.0332 |
3.4879 |
1.0942 |
2.7750 |
2.6274 |
3.7812 |
4.3303 |
3.7670 |
1.7753 |
3.1265 |
1.7762 |
| 3.7736 |
2.5649 |
H14 |
2.1742 |
2.9788 |
2.7614 |
3.4859 |
1.0922 |
3.2814 |
3.1147 |
2.5434 |
3.7624 |
3.7860 |
1.7815 |
4.3219 |
3.7736 |
| 1.7762 |
H15 |
2.1801 |
3.0332 |
3.4879 |
2.7750 |
1.0942 |
2.6274 |
3.7812 |
3.7670 |
4.3303 |
3.1265 |
1.7753 |
3.7736 |
2.5649 |
1.7762 |
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Maximum atom distance is 4.6086Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
105.152 |
|
S2 |
C1 |
C4 |
109.212 |
S2 |
C1 |
C5 |
109.212 |
|
C3 |
C1 |
C4 |
110.871 |
C3 |
C1 |
C5 |
110.871 |
|
C4 |
C1 |
C5 |
111.317 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
95.960 |
|
C1 |
C3 |
H7 |
109.011 |
C1 |
C3 |
H8 |
110.726 |
|
C1 |
C3 |
H9 |
110.726 |
C1 |
C4 |
H10 |
109.408 |
|
C1 |
C4 |
H12 |
110.545 |
C1 |
C4 |
H13 |
110.889 |
|
C1 |
C5 |
H11 |
109.408 |
C1 |
C5 |
H14 |
110.545 |
|
C1 |
C5 |
H15 |
110.889 |
H7 |
C3 |
H8 |
108.723 |
|
H7 |
C3 |
H9 |
108.723 |
H8 |
C3 |
H9 |
108.883 |
|
H10 |
C4 |
H12 |
108.996 |
H10 |
C4 |
H13 |
108.291 |
|
H11 |
C5 |
H14 |
108.996 |
H11 |
C5 |
H15 |
108.291 |
|
H12 |
C4 |
H13 |
108.659 |
H14 |
C5 |
H15 |
108.659 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.