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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
MP2/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3422 |
-0.0089 |
0.0000 |
|
-0.3422 |
-0.0074 |
0.0000 |
S2 |
-1.4878 |
0.0941 |
0.0000 |
|
1.4906 |
-0.0232 |
0.0000 |
C3 |
0.8258 |
1.4401 |
0.0000 |
|
-0.7563 |
-1.4777 |
0.0000 |
C4 |
0.8258 |
-0.7312 |
1.2556 |
|
-0.8596 |
0.6911 |
1.2556 |
C5 |
0.8258 |
-0.7312 |
-1.2556 |
|
-0.8596 |
0.6911 |
-1.2556 |
H6 |
-1.6912 |
-1.2364 |
0.0000 |
|
1.6305 |
1.3154 |
0.0000 |
H7 |
1.9200 |
1.4559 |
0.0000 |
|
-1.8486 |
-1.5456 |
0.0000 |
H8 |
0.4737 |
1.9728 |
-0.8876 |
|
-0.3793 |
-1.9931 |
-0.8876 |
H9 |
0.4737 |
1.9728 |
0.8876 |
|
-0.3793 |
-1.9931 |
0.8876 |
H10 |
1.9213 |
-0.7566 |
1.2723 |
|
-1.9551 |
0.6643 |
1.2723 |
H11 |
1.9213 |
-0.7566 |
-1.2723 |
|
-1.9551 |
0.6643 |
-1.2723 |
H12 |
0.4729 |
-0.2224 |
2.1555 |
|
-0.4829 |
0.1997 |
2.1555 |
H13 |
0.4617 |
-1.7625 |
1.2808 |
|
-0.5450 |
1.7386 |
1.2808 |
H14 |
0.4729 |
-0.2224 |
-2.1555 |
|
-0.4829 |
0.1997 |
-2.1555 |
H15 |
0.4617 |
-1.7625 |
-1.2808 |
|
-0.5450 |
1.7386 |
-1.2808 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.8329 |
1.5276 |
1.5271 |
1.5271 |
2.3752 |
2.1530 |
2.1754 |
2.1754 |
2.1614 |
2.1614 |
2.1700 |
2.1748 |
2.1700 |
2.1748 |
S2 |
1.8329 |
| 2.6766 |
2.7587 |
2.7587 |
1.3459 |
3.6699 |
2.8575 |
2.8575 |
3.7369 |
3.7369 |
2.9310 |
2.9813 |
2.9310 |
2.9813 |
C3 |
1.5276 |
2.6766 |
| 2.5081 |
2.5081 |
3.6741 |
1.0944 |
1.0935 |
1.0935 |
2.7649 |
2.7649 |
2.7450 |
3.4684 |
2.7450 |
3.4684 |
C4 |
1.5271 |
2.7587 |
2.5081 |
| 2.5111 |
2.8578 |
2.7490 |
3.4683 |
2.7515 |
1.0959 |
2.7552 |
1.0924 |
1.0940 |
3.4668 |
2.7622 |
C5 |
1.5271 |
2.7587 |
2.5081 |
2.5111 |
| 2.8578 |
2.7490 |
2.7515 |
3.4683 |
2.7552 |
1.0959 |
3.4668 |
2.7622 |
1.0924 |
1.0940 |
H6 |
2.3752 |
1.3459 |
3.6741 |
2.8578 |
2.8578 |
| 4.5044 |
3.9716 |
3.9716 |
3.8600 |
3.8600 |
3.2184 |
2.5598 |
3.2184 |
2.5598 |
H7 |
2.1530 |
3.6699 |
1.0944 |
2.7490 |
2.7490 |
4.5044 |
| 1.7740 |
1.7740 |
2.5522 |
2.5522 |
3.0915 |
3.7584 |
3.0915 |
3.7584 |
H8 |
2.1754 |
2.8575 |
1.0935 |
3.4683 |
2.7515 |
3.9716 |
1.7740 |
| 1.7753 |
3.7697 |
3.1134 |
3.7523 |
4.3192 |
2.5351 |
3.7560 |
H9 |
2.1754 |
2.8575 |
1.0935 |
2.7515 |
3.4683 |
3.9716 |
1.7740 |
1.7753 |
| 3.1134 |
3.7697 |
2.5351 |
3.7560 |
3.7523 |
4.3192 |
H10 |
2.1614 |
3.7369 |
2.7649 |
1.0959 |
2.7552 |
3.8600 |
2.5522 |
3.7697 |
3.1134 |
| 2.5447 |
1.7786 |
1.7727 |
3.7595 |
3.1082 |
H11 |
2.1614 |
3.7369 |
2.7649 |
2.7552 |
1.0959 |
3.8600 |
2.5522 |
3.1134 |
3.7697 |
2.5447 |
| 3.7595 |
3.1082 |
1.7786 |
1.7727 |
H12 |
2.1700 |
2.9310 |
2.7450 |
1.0924 |
3.4668 |
3.2184 |
3.0915 |
3.7523 |
2.5351 |
1.7786 |
3.7595 |
| 1.7712 |
4.3111 |
3.7657 |
H13 |
2.1748 |
2.9813 |
3.4684 |
1.0940 |
2.7622 |
2.5598 |
3.7584 |
4.3192 |
3.7560 |
1.7727 |
3.1082 |
1.7712 |
| 3.7657 |
2.5617 |
H14 |
2.1700 |
2.9310 |
2.7450 |
3.4668 |
1.0924 |
3.2184 |
3.0915 |
2.5351 |
3.7523 |
3.7595 |
1.7786 |
4.3111 |
3.7657 |
| 1.7712 |
H15 |
2.1748 |
2.9813 |
3.4684 |
2.7622 |
1.0940 |
2.5598 |
3.7584 |
3.7560 |
4.3192 |
3.1082 |
1.7727 |
3.7657 |
2.5617 |
1.7712 |
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Maximum atom distance is 4.5044Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
105.236 |
|
S2 |
C1 |
C4 |
110.046 |
S2 |
C1 |
C5 |
110.046 |
|
C3 |
C1 |
C4 |
110.388 |
C3 |
C1 |
C5 |
110.388 |
|
C4 |
C1 |
C5 |
110.611 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
95.472 |
|
C1 |
C3 |
H7 |
109.285 |
C1 |
C3 |
H8 |
111.114 |
|
C1 |
C3 |
H9 |
111.114 |
C1 |
C4 |
H10 |
109.885 |
|
C1 |
C4 |
H12 |
110.782 |
C1 |
C4 |
H13 |
111.067 |
|
C1 |
C5 |
H11 |
109.885 |
C1 |
C5 |
H14 |
110.782 |
|
C1 |
C5 |
H15 |
111.067 |
H7 |
C3 |
H8 |
108.355 |
|
H7 |
C3 |
H9 |
108.355 |
H8 |
C3 |
H9 |
108.537 |
|
H10 |
C4 |
H12 |
108.732 |
H10 |
C4 |
H13 |
108.087 |
|
H11 |
C5 |
H14 |
108.732 |
H11 |
C5 |
H15 |
108.087 |
|
H12 |
C4 |
H13 |
108.208 |
H14 |
C5 |
H15 |
108.208 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.