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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
MP2=FULL/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3446 |
-0.0079 |
0.0000 |
|
0.3447 |
0.0065 |
0.0000 |
S2 |
-1.5023 |
0.0905 |
0.0000 |
|
-1.5048 |
0.0275 |
0.0000 |
C3 |
0.8336 |
1.4448 |
0.0000 |
|
0.7724 |
1.4785 |
0.0000 |
C4 |
0.8336 |
-0.7303 |
1.2580 |
|
0.8635 |
-0.6947 |
1.2580 |
C5 |
0.8336 |
-0.7303 |
-1.2580 |
|
0.8635 |
-0.6947 |
-1.2580 |
H6 |
-1.7084 |
-1.2422 |
0.0000 |
|
-1.6548 |
-1.3127 |
0.0000 |
H7 |
1.9366 |
1.4611 |
0.0000 |
|
1.8737 |
1.5410 |
0.0000 |
H8 |
0.4795 |
1.9825 |
-0.8943 |
|
0.3960 |
2.0008 |
-0.8943 |
H9 |
0.4795 |
1.9825 |
0.8943 |
|
0.3960 |
2.0008 |
0.8943 |
H10 |
1.9379 |
-0.7533 |
1.2736 |
|
1.9677 |
-0.6715 |
1.2736 |
H11 |
1.9379 |
-0.7533 |
-1.2736 |
|
1.9677 |
-0.6715 |
-1.2736 |
H12 |
0.4788 |
-0.2206 |
2.1670 |
|
0.4876 |
-0.2004 |
2.1670 |
H13 |
0.4713 |
-1.7713 |
1.2827 |
|
0.5451 |
-1.7500 |
1.2827 |
H14 |
0.4788 |
-0.2206 |
-2.1670 |
|
0.4876 |
-0.2004 |
-2.1670 |
H15 |
0.4713 |
-1.7713 |
-1.2827 |
|
0.5451 |
-1.7500 |
-1.2827 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.8495 |
1.5328 |
1.5308 |
1.5308 |
2.3955 |
2.1662 |
2.1862 |
2.1862 |
2.1717 |
2.1717 |
2.1815 |
2.1842 |
2.1815 |
2.1842 |
S2 |
1.8495 |
| 2.7001 |
2.7772 |
2.7772 |
1.3486 |
3.7019 |
2.8822 |
2.8822 |
3.7642 |
3.7642 |
2.9525 |
3.0011 |
2.9525 |
3.0011 |
C3 |
1.5328 |
2.7001 |
| 2.5127 |
2.5127 |
3.6989 |
1.1031 |
1.1019 |
1.1019 |
2.7701 |
2.7701 |
2.7560 |
3.4814 |
2.7560 |
3.4814 |
C4 |
1.5308 |
2.7772 |
2.5127 |
| 2.5159 |
2.8821 |
2.7570 |
3.4809 |
2.7598 |
1.1046 |
2.7620 |
1.1009 |
1.1025 |
3.4808 |
2.7695 |
C5 |
1.5308 |
2.7772 |
2.5127 |
2.5159 |
| 2.8821 |
2.7570 |
2.7598 |
3.4809 |
2.7620 |
1.1046 |
3.4808 |
2.7695 |
1.1009 |
1.1025 |
H6 |
2.3955 |
1.3486 |
3.6989 |
2.8821 |
2.8821 |
| 4.5380 |
3.9981 |
3.9981 |
3.8931 |
3.8931 |
3.2439 |
2.5839 |
3.2439 |
2.5839 |
H7 |
2.1662 |
3.7019 |
1.1031 |
2.7570 |
2.7570 |
4.5380 |
| 1.7874 |
1.7874 |
2.5546 |
2.5546 |
3.1063 |
3.7737 |
3.1063 |
3.7737 |
H8 |
2.1862 |
2.8822 |
1.1019 |
3.4809 |
2.7598 |
3.9981 |
1.7874 |
| 1.7886 |
3.7830 |
3.1233 |
3.7716 |
4.3394 |
2.5442 |
3.7738 |
H9 |
2.1862 |
2.8822 |
1.1019 |
2.7598 |
3.4809 |
3.9981 |
1.7874 |
1.7886 |
| 3.1233 |
3.7830 |
2.5442 |
3.7738 |
3.7716 |
4.3394 |
H10 |
2.1717 |
3.7642 |
2.7701 |
1.1046 |
2.7620 |
3.8931 |
2.5546 |
3.7830 |
3.1233 |
| 2.5473 |
1.7918 |
1.7852 |
3.7750 |
3.1180 |
H11 |
2.1717 |
3.7642 |
2.7701 |
2.7620 |
1.1046 |
3.8931 |
2.5546 |
3.1233 |
3.7830 |
2.5473 |
| 3.7750 |
3.1180 |
1.7918 |
1.7852 |
H12 |
2.1815 |
2.9525 |
2.7560 |
1.1009 |
3.4808 |
3.2439 |
3.1063 |
3.7716 |
2.5442 |
1.7918 |
3.7750 |
| 1.7851 |
4.3339 |
3.7822 |
H13 |
2.1842 |
3.0011 |
3.4814 |
1.1025 |
2.7695 |
2.5839 |
3.7737 |
4.3394 |
3.7738 |
1.7852 |
3.1180 |
1.7851 |
| 3.7822 |
2.5654 |
H14 |
2.1815 |
2.9525 |
2.7560 |
3.4808 |
1.1009 |
3.2439 |
3.1063 |
2.5442 |
3.7716 |
3.7750 |
1.7918 |
4.3339 |
3.7822 |
| 1.7851 |
H15 |
2.1842 |
3.0011 |
3.4814 |
2.7695 |
1.1025 |
2.5839 |
3.7737 |
3.7738 |
4.3394 |
3.1180 |
1.7852 |
3.7822 |
2.5654 |
1.7851 |
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Maximum atom distance is 4.5380Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
105.553 |
|
S2 |
C1 |
C4 |
110.128 |
S2 |
C1 |
C5 |
110.128 |
|
C3 |
C1 |
C4 |
110.200 |
C3 |
C1 |
C5 |
110.200 |
|
C4 |
C1 |
C5 |
110.522 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
95.739 |
|
C1 |
C3 |
H7 |
109.450 |
C1 |
C3 |
H8 |
111.093 |
|
C1 |
C3 |
H9 |
111.093 |
C1 |
C4 |
H10 |
109.929 |
|
C1 |
C4 |
H12 |
110.922 |
C1 |
C4 |
H13 |
111.038 |
|
C1 |
C5 |
H11 |
109.929 |
C1 |
C5 |
H14 |
110.922 |
|
C1 |
C5 |
H15 |
111.038 |
H7 |
C3 |
H8 |
108.308 |
|
H7 |
C3 |
H9 |
108.308 |
H8 |
C3 |
H9 |
108.503 |
|
H10 |
C4 |
H12 |
108.673 |
H10 |
C4 |
H13 |
107.970 |
|
H11 |
C5 |
H14 |
108.673 |
H11 |
C5 |
H15 |
107.970 |
|
H12 |
C4 |
H13 |
108.221 |
H14 |
C5 |
H15 |
108.221 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.