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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
B3PW91/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3488 |
-0.0115 |
0.0000 |
|
-0.3489 |
-0.0060 |
0.0000 |
S2 |
-1.4975 |
0.0961 |
0.0000 |
|
1.5005 |
-0.0206 |
0.0000 |
C3 |
0.8311 |
1.4421 |
0.0000 |
|
-0.7575 |
-1.4821 |
0.0000 |
C4 |
0.8311 |
-0.7336 |
1.2588 |
|
-0.8669 |
0.6909 |
1.2588 |
C5 |
0.8311 |
-0.7336 |
-1.2588 |
|
-0.8669 |
0.6909 |
-1.2588 |
H6 |
-1.7375 |
-1.2278 |
0.0000 |
|
1.6736 |
1.3136 |
0.0000 |
H7 |
1.9264 |
1.4666 |
0.0000 |
|
-1.8502 |
-1.5616 |
0.0000 |
H8 |
0.4800 |
1.9781 |
-0.8872 |
|
-0.3799 |
-1.9997 |
-0.8872 |
H9 |
0.4800 |
1.9781 |
0.8872 |
|
-0.3799 |
-1.9997 |
0.8872 |
H10 |
1.9279 |
-0.7590 |
1.2814 |
|
-1.9636 |
0.6611 |
1.2814 |
H11 |
1.9279 |
-0.7590 |
-1.2814 |
|
-1.9636 |
0.6611 |
-1.2814 |
H12 |
0.4784 |
-0.2291 |
2.1622 |
|
-0.4893 |
0.2047 |
2.1622 |
H13 |
0.4735 |
-1.7680 |
1.2856 |
|
-0.5618 |
1.7419 |
1.2856 |
H14 |
0.4784 |
-0.2291 |
-2.1622 |
|
-0.4893 |
0.2047 |
-2.1622 |
H15 |
0.4735 |
-1.7680 |
-1.2856 |
|
-0.5618 |
1.7419 |
-1.2856 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.8494 |
1.5316 |
1.5293 |
1.5293 |
2.4149 |
2.1619 |
2.1824 |
2.1824 |
2.1666 |
2.1666 |
2.1769 |
2.1802 |
2.1769 |
2.1802 |
S2 |
1.8494 |
| 2.6897 |
2.7741 |
2.7741 |
1.3454 |
3.6881 |
2.8705 |
2.8705 |
3.7559 |
3.7559 |
2.9470 |
3.0021 |
2.9470 |
3.0021 |
C3 |
1.5316 |
2.6897 |
| 2.5137 |
2.5137 |
3.7049 |
1.0956 |
1.0943 |
1.0943 |
2.7730 |
2.7730 |
2.7554 |
3.4764 |
2.7554 |
3.4764 |
C4 |
1.5293 |
2.7741 |
2.5137 |
| 2.5176 |
2.9028 |
2.7614 |
3.4759 |
2.7595 |
1.0973 |
2.7670 |
1.0932 |
1.0947 |
3.4759 |
2.7698 |
C5 |
1.5293 |
2.7741 |
2.5137 |
2.5176 |
| 2.9028 |
2.7614 |
2.7595 |
3.4759 |
2.7670 |
1.0973 |
3.4759 |
2.7698 |
1.0932 |
1.0947 |
H6 |
2.4149 |
1.3454 |
3.7049 |
2.9028 |
2.9028 |
| 4.5480 |
3.9977 |
3.9977 |
3.9111 |
3.9111 |
3.2531 |
2.6140 |
3.2531 |
2.6140 |
H7 |
2.1619 |
3.6881 |
1.0956 |
2.7614 |
2.7614 |
4.5480 |
| 1.7722 |
1.7722 |
2.5681 |
2.5681 |
3.1060 |
3.7718 |
3.1060 |
3.7718 |
H8 |
2.1824 |
2.8705 |
1.0943 |
3.4759 |
2.7595 |
3.9977 |
1.7722 |
| 1.7743 |
3.7803 |
3.1214 |
3.7643 |
4.3306 |
2.5489 |
3.7672 |
H9 |
2.1824 |
2.8705 |
1.0943 |
2.7595 |
3.4759 |
3.9977 |
1.7722 |
1.7743 |
| 3.1214 |
3.7803 |
2.5489 |
3.7672 |
3.7643 |
4.3306 |
H10 |
2.1666 |
3.7559 |
2.7730 |
1.0973 |
2.7670 |
3.9111 |
2.5681 |
3.7803 |
3.1214 |
| 2.5627 |
1.7770 |
1.7701 |
3.7736 |
3.1181 |
H11 |
2.1666 |
3.7559 |
2.7730 |
2.7670 |
1.0973 |
3.9111 |
2.5681 |
3.1214 |
3.7803 |
2.5627 |
| 3.7736 |
3.1181 |
1.7770 |
1.7701 |
H12 |
2.1769 |
2.9470 |
2.7554 |
1.0932 |
3.4759 |
3.2531 |
3.1060 |
3.7643 |
2.5489 |
1.7770 |
3.7736 |
| 1.7710 |
4.3243 |
3.7757 |
H13 |
2.1802 |
3.0021 |
3.4764 |
1.0947 |
2.7698 |
2.6140 |
3.7718 |
4.3306 |
3.7672 |
1.7701 |
3.1181 |
1.7710 |
| 3.7757 |
2.5713 |
H14 |
2.1769 |
2.9470 |
2.7554 |
3.4759 |
1.0932 |
3.2531 |
3.1060 |
2.5489 |
3.7643 |
3.7736 |
1.7770 |
4.3243 |
3.7757 |
| 1.7710 |
H15 |
2.1802 |
3.0021 |
3.4764 |
2.7698 |
1.0947 |
2.6140 |
3.7718 |
3.7672 |
4.3306 |
3.1181 |
1.7701 |
3.7757 |
2.5713 |
1.7710 |
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Maximum atom distance is 4.5480Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
105.020 |
|
S2 |
C1 |
C4 |
110.020 |
S2 |
C1 |
C5 |
110.020 |
|
C3 |
C1 |
C4 |
110.416 |
C3 |
C1 |
C5 |
110.416 |
|
C4 |
C1 |
C5 |
110.802 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
96.939 |
|
C1 |
C3 |
H7 |
109.635 |
C1 |
C3 |
H8 |
111.334 |
|
C1 |
C3 |
H9 |
111.334 |
C1 |
C4 |
H10 |
110.065 |
|
C1 |
C4 |
H12 |
111.131 |
C1 |
C4 |
H13 |
111.302 |
|
C1 |
C5 |
H11 |
110.065 |
C1 |
C5 |
H14 |
111.131 |
|
C1 |
C5 |
H15 |
111.302 |
H7 |
C3 |
H8 |
108.048 |
|
H7 |
C3 |
H9 |
108.048 |
H8 |
C3 |
H9 |
108.325 |
|
H10 |
C4 |
H12 |
108.432 |
H10 |
C4 |
H13 |
107.707 |
|
H11 |
C5 |
H14 |
108.432 |
H11 |
C5 |
H15 |
107.707 |
|
H12 |
C4 |
H13 |
108.086 |
H14 |
C5 |
H15 |
108.086 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.