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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/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3744 |
-0.0041 |
0.0000 |
|
-0.3742 |
-0.0119 |
0.0000 |
| S2 |
-1.5536 |
0.0870 |
0.0000 |
|
1.5559 |
-0.0205 |
0.0000 |
| C3 |
0.8605 |
1.4771 |
0.0000 |
|
-0.7965 |
-1.5126 |
0.0000 |
| C4 |
0.8605 |
-0.7430 |
1.2827 |
|
-0.8914 |
0.7056 |
1.2827 |
| C5 |
0.8605 |
-0.7430 |
-1.2827 |
|
-0.8914 |
0.7056 |
-1.2827 |
| H6 |
-1.7609 |
-1.2728 |
0.0000 |
|
1.7049 |
1.3469 |
0.0000 |
| H7 |
1.9667 |
1.4950 |
0.0000 |
|
-1.9010 |
-1.5777 |
0.0000 |
| H8 |
0.5000 |
2.0122 |
-0.8971 |
|
-0.4135 |
-2.0317 |
-0.8971 |
| H9 |
0.5000 |
2.0122 |
0.8971 |
|
-0.4135 |
-2.0317 |
0.8971 |
| H10 |
1.9677 |
-0.7641 |
1.3024 |
|
-1.9985 |
0.6793 |
1.3024 |
| H11 |
1.9677 |
-0.7641 |
-1.3024 |
|
-1.9985 |
0.6793 |
-1.3024 |
| H12 |
0.4977 |
-0.2295 |
2.1903 |
|
-0.5071 |
0.2080 |
2.1903 |
| H13 |
0.4935 |
-1.7864 |
1.3034 |
|
-0.5694 |
1.7637 |
1.3034 |
| H14 |
0.4977 |
-0.2295 |
-2.1903 |
|
-0.5071 |
0.2080 |
-2.1903 |
| H15 |
0.4935 |
-1.7864 |
-1.3034 |
|
-0.5694 |
1.7637 |
-1.3034 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.9302 |
1.5589 |
1.5581 |
1.5581 |
2.4838 |
2.1870 |
2.2104 |
2.2104 |
2.1937 |
2.1937 |
2.2053 |
2.2113 |
2.2053 |
2.2113 |
| S2 |
1.9302 |
| 2.7857 |
2.8569 |
2.8569 |
1.3755 |
3.7915 |
2.9544 |
2.9544 |
3.8497 |
3.8497 |
3.0176 |
3.0658 |
3.0176 |
3.0658 |
| C3 |
1.5589 |
2.7857 |
| 2.5641 |
2.5641 |
3.7992 |
1.1064 |
1.1050 |
1.1050 |
2.8188 |
2.8188 |
2.8003 |
3.5333 |
2.8003 |
3.5333 |
| C4 |
1.5581 |
2.8569 |
2.5641 |
| 2.5654 |
2.9661 |
2.8068 |
3.5317 |
2.8053 |
1.1076 |
2.8123 |
1.1041 |
1.1062 |
3.5294 |
2.8127 |
| C5 |
1.5581 |
2.8569 |
2.5641 |
2.5654 |
| 2.9661 |
2.8068 |
2.8053 |
3.5317 |
2.8123 |
1.1076 |
3.5294 |
2.8127 |
1.1041 |
1.1062 |
| H6 |
2.4838 |
1.3755 |
3.7992 |
2.9661 |
2.9661 |
| 4.6429 |
4.0875 |
4.0875 |
3.9821 |
3.9821 |
3.3147 |
2.6542 |
3.3147 |
2.6542 |
| H7 |
2.1870 |
3.7915 |
1.1064 |
2.8068 |
2.8068 |
4.6429 |
| 1.7954 |
1.7954 |
2.6077 |
2.6077 |
3.1511 |
3.8259 |
3.1511 |
3.8259 |
| H8 |
2.2104 |
2.9544 |
1.1050 |
3.5317 |
2.8053 |
4.0875 |
1.7954 |
| 1.7942 |
3.8340 |
3.1664 |
3.8154 |
4.3900 |
2.5880 |
3.8203 |
| H9 |
2.2104 |
2.9544 |
1.1050 |
2.8053 |
3.5317 |
4.0875 |
1.7954 |
1.7942 |
| 3.1664 |
3.8340 |
2.5880 |
3.8203 |
3.8154 |
4.3900 |
| H10 |
2.1937 |
3.8497 |
2.8188 |
1.1076 |
2.8123 |
3.9821 |
2.6077 |
3.8340 |
3.1664 |
| 2.6048 |
1.7986 |
1.7940 |
3.8270 |
3.1637 |
| H11 |
2.1937 |
3.8497 |
2.8188 |
2.8123 |
1.1076 |
3.9821 |
2.6077 |
3.1664 |
3.8340 |
2.6048 |
| 3.8270 |
3.1637 |
1.7986 |
1.7940 |
| H12 |
2.2053 |
3.0176 |
2.8003 |
1.1041 |
3.5294 |
3.3147 |
3.1511 |
3.8154 |
2.5880 |
1.7986 |
3.8270 |
| 1.7918 |
4.3806 |
3.8249 |
| H13 |
2.2113 |
3.0658 |
3.5333 |
1.1062 |
2.8127 |
2.6542 |
3.8259 |
4.3900 |
3.8203 |
1.7940 |
3.1637 |
1.7918 |
| 3.8249 |
2.6068 |
| H14 |
2.2053 |
3.0176 |
2.8003 |
3.5294 |
1.1041 |
3.3147 |
3.1511 |
2.5880 |
3.8154 |
3.8270 |
1.7986 |
4.3806 |
3.8249 |
| 1.7918 |
| H15 |
2.2113 |
3.0658 |
3.5333 |
2.8127 |
1.1062 |
2.6542 |
3.8259 |
3.8203 |
4.3900 |
3.1637 |
1.7940 |
3.8249 |
2.6068 |
1.7918 |
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Maximum atom distance is 4.6429Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
105.462 |
|
S2 |
C1 |
C4 |
109.511 |
|
S2 |
C1 |
C5 |
109.511 |
|
C3 |
C1 |
C4 |
110.694 |
|
C3 |
C1 |
C5 |
110.694 |
|
C4 |
C1 |
C5 |
110.824 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
95.962 |
|
C1 |
C3 |
H7 |
109.093 |
|
C1 |
C3 |
H8 |
111.000 |
|
C1 |
C3 |
H9 |
111.000 |
|
C1 |
C4 |
H10 |
109.605 |
|
C1 |
C4 |
H12 |
110.713 |
|
C1 |
C4 |
H13 |
111.056 |
|
C1 |
C5 |
H11 |
109.605 |
|
C1 |
C5 |
H14 |
110.713 |
|
C1 |
C5 |
H15 |
111.056 |
|
H7 |
C3 |
H8 |
108.564 |
|
H7 |
C3 |
H9 |
108.564 |
|
H8 |
C3 |
H9 |
108.555 |
|
H10 |
C4 |
H12 |
108.821 |
|
H10 |
C4 |
H13 |
108.261 |
|
H11 |
C5 |
H14 |
108.821 |
|
H11 |
C5 |
H15 |
108.261 |
|
H12 |
C4 |
H13 |
108.318 |
|
H14 |
C5 |
H15 |
108.318 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.