|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
BLYP/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4063 |
-0.0083 |
0.0000 |
|
0.4063 |
0.0083 |
0.0000 |
S2 |
-1.5747 |
0.0946 |
0.0000 |
|
-1.5772 |
0.0304 |
0.0000 |
C3 |
0.8670 |
1.4704 |
0.0000 |
|
0.8063 |
1.5045 |
0.0000 |
C4 |
0.8670 |
-0.7444 |
1.2803 |
|
0.8966 |
-0.7085 |
1.2803 |
C5 |
0.8670 |
-0.7444 |
-1.2803 |
|
0.8966 |
-0.7085 |
-1.2803 |
H6 |
-1.7940 |
-1.2829 |
0.0000 |
|
-1.7402 |
-1.3550 |
0.0000 |
H7 |
1.9717 |
1.5088 |
0.0000 |
|
1.9086 |
1.5878 |
0.0000 |
H8 |
0.5056 |
2.0029 |
-0.8947 |
|
0.4235 |
2.0218 |
-0.8947 |
H9 |
0.5056 |
2.0029 |
0.8947 |
|
0.4235 |
2.0218 |
0.8947 |
H10 |
1.9730 |
-0.7705 |
1.3158 |
|
2.0027 |
-0.6894 |
1.3158 |
H11 |
1.9730 |
-0.7705 |
-1.3158 |
|
2.0027 |
-0.6894 |
-1.3158 |
H12 |
0.5021 |
-0.2351 |
2.1858 |
|
0.5113 |
-0.2145 |
2.1858 |
H13 |
0.5060 |
-1.7867 |
1.2992 |
|
0.5784 |
-1.7646 |
1.2992 |
H14 |
0.5021 |
-0.2351 |
-2.1858 |
|
0.5113 |
-0.2145 |
-2.1858 |
H15 |
0.5060 |
-1.7867 |
-1.2992 |
|
0.5784 |
-1.7646 |
-1.2992 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.9837 |
1.5488 |
1.5470 |
1.5470 |
2.5429 |
2.1799 |
2.2034 |
2.2034 |
2.1832 |
2.1832 |
2.1996 |
2.2047 |
2.1996 |
2.2047 |
S2 |
1.9837 |
| 2.8026 |
2.8818 |
2.8818 |
1.3949 |
3.8180 |
2.9613 |
2.9613 |
3.8814 |
3.8814 |
3.0330 |
3.0914 |
3.0330 |
3.0914 |
C3 |
1.5488 |
2.8026 |
| 2.5583 |
2.5583 |
3.8291 |
1.1054 |
1.1021 |
1.1021 |
2.8242 |
2.8242 |
2.7964 |
3.5252 |
2.7964 |
3.5252 |
C4 |
1.5470 |
2.8818 |
2.5583 |
| 2.5606 |
3.0016 |
2.8172 |
3.5226 |
2.7977 |
1.1069 |
2.8220 |
1.1011 |
1.1032 |
3.5222 |
2.8055 |
C5 |
1.5470 |
2.8818 |
2.5583 |
2.5606 |
| 3.0016 |
2.8172 |
2.7977 |
3.5226 |
2.8220 |
1.1069 |
3.5222 |
2.8055 |
1.1011 |
1.1032 |
H6 |
2.5429 |
1.3949 |
3.8291 |
3.0016 |
3.0016 |
| 4.6877 |
4.1091 |
4.1091 |
4.0229 |
4.0229 |
3.3388 |
2.6892 |
3.3388 |
2.6892 |
H7 |
2.1799 |
3.8180 |
1.1054 |
2.8172 |
2.8172 |
4.6877 |
| 1.7873 |
1.7873 |
2.6318 |
2.6318 |
3.1589 |
3.8336 |
3.1589 |
3.8336 |
H8 |
2.2034 |
2.9613 |
1.1021 |
3.5226 |
2.7977 |
4.1091 |
1.7873 |
| 1.7894 |
3.8381 |
3.1657 |
3.8076 |
4.3789 |
2.5837 |
3.8112 |
H9 |
2.2034 |
2.9613 |
1.1021 |
2.7977 |
3.5226 |
4.1091 |
1.7873 |
1.7894 |
| 3.1657 |
3.8381 |
2.5837 |
3.8112 |
3.8076 |
4.3789 |
H10 |
2.1832 |
3.8814 |
2.8242 |
1.1069 |
2.8220 |
4.0229 |
2.6318 |
3.8381 |
3.1657 |
| 2.6316 |
1.7907 |
1.7847 |
3.8355 |
3.1659 |
H11 |
2.1832 |
3.8814 |
2.8242 |
2.8220 |
1.1069 |
4.0229 |
2.6318 |
3.1657 |
3.8381 |
2.6316 |
| 3.8355 |
3.1659 |
1.7907 |
1.7847 |
H12 |
2.1996 |
3.0330 |
2.7964 |
1.1011 |
3.5222 |
3.3388 |
3.1589 |
3.8076 |
2.5837 |
1.7907 |
3.8355 |
| 1.7870 |
4.3715 |
3.8148 |
H13 |
2.2047 |
3.0914 |
3.5252 |
1.1032 |
2.8055 |
2.6892 |
3.8336 |
4.3789 |
3.8112 |
1.7847 |
3.1659 |
1.7870 |
| 3.8148 |
2.5984 |
H14 |
2.1996 |
3.0330 |
2.7964 |
3.5222 |
1.1011 |
3.3388 |
3.1589 |
2.5837 |
3.8076 |
3.8355 |
1.7907 |
4.3715 |
3.8148 |
| 1.7870 |
H15 |
2.2047 |
3.0914 |
3.5252 |
2.8055 |
1.1032 |
2.6892 |
3.8336 |
3.8112 |
4.3789 |
3.1659 |
1.7847 |
3.8148 |
2.5984 |
1.7870 |
|
Maximum atom distance is 4.6877Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
104.330 |
|
S2 |
C1 |
C4 |
108.786 |
S2 |
C1 |
C5 |
108.786 |
|
C3 |
C1 |
C4 |
111.455 |
C3 |
C1 |
C5 |
111.455 |
|
C4 |
C1 |
C5 |
111.703 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
96.074 |
|
C1 |
C3 |
H7 |
109.291 |
C1 |
C3 |
H8 |
111.330 |
|
C1 |
C3 |
H9 |
111.330 |
C1 |
C4 |
H10 |
109.587 |
|
C1 |
C4 |
H12 |
111.210 |
C1 |
C4 |
H13 |
111.493 |
|
C1 |
C5 |
H11 |
109.587 |
C1 |
C5 |
H14 |
111.210 |
|
C1 |
C5 |
H15 |
111.493 |
H7 |
C3 |
H8 |
108.118 |
|
H7 |
C3 |
H9 |
108.118 |
H8 |
C3 |
H9 |
108.548 |
|
H10 |
C4 |
H12 |
108.397 |
H10 |
C4 |
H13 |
107.708 |
|
H11 |
C5 |
H14 |
108.397 |
H11 |
C5 |
H15 |
107.708 |
|
H12 |
C4 |
H13 |
108.330 |
H14 |
C5 |
H15 |
108.330 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.