|
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
LSDA/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3474 |
-0.0123 |
0.0000 |
|
-0.3475 |
-0.0060 |
0.0000 |
S2 |
-1.4803 |
0.0993 |
0.0000 |
|
1.4835 |
-0.0213 |
0.0000 |
C3 |
0.8204 |
1.4207 |
0.0000 |
|
-0.7445 |
-1.4619 |
0.0000 |
C4 |
0.8204 |
-0.7247 |
1.2405 |
|
-0.8574 |
0.6806 |
1.2405 |
C5 |
0.8204 |
-0.7247 |
-1.2405 |
|
-0.8574 |
0.6806 |
-1.2405 |
H6 |
-1.7049 |
-1.2393 |
0.0000 |
|
1.6374 |
1.3273 |
0.0000 |
H7 |
1.9212 |
1.4441 |
0.0000 |
|
-1.8426 |
-1.5431 |
0.0000 |
H8 |
0.4654 |
1.9566 |
-0.8925 |
|
-0.3618 |
-1.9784 |
-0.8925 |
H9 |
0.4654 |
1.9566 |
0.8925 |
|
-0.3618 |
-1.9784 |
0.8925 |
H10 |
1.9228 |
-0.7507 |
1.2629 |
|
-1.9596 |
0.6485 |
1.2629 |
H11 |
1.9228 |
-0.7507 |
-1.2629 |
|
-1.9596 |
0.6485 |
-1.2629 |
H12 |
0.4629 |
-0.2165 |
2.1466 |
|
-0.4736 |
0.1919 |
2.1466 |
H13 |
0.4576 |
-1.7632 |
1.2641 |
|
-0.5497 |
1.7367 |
1.2641 |
H14 |
0.4629 |
-0.2165 |
-2.1466 |
|
-0.4736 |
0.1919 |
-2.1466 |
H15 |
0.4576 |
-1.7632 |
-1.2641 |
|
-0.5497 |
1.7367 |
-1.2641 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.8310 |
1.5091 |
1.5067 |
1.5067 |
2.3911 |
2.1443 |
2.1650 |
2.1650 |
2.1499 |
2.1499 |
2.1594 |
2.1623 |
2.1594 |
2.1623 |
S2 |
1.8310 |
| 2.6531 |
2.7406 |
2.7406 |
1.3574 |
3.6577 |
2.8340 |
2.8340 |
3.7280 |
3.7280 |
2.9127 |
2.9702 |
2.9127 |
2.9702 |
C3 |
1.5091 |
2.6531 |
| 2.4783 |
2.4783 |
3.6678 |
1.1011 |
1.0999 |
1.0999 |
2.7432 |
2.7432 |
2.7233 |
3.4448 |
2.7233 |
3.4448 |
C4 |
1.5067 |
2.7406 |
2.4783 |
| 2.4811 |
2.8602 |
2.7303 |
3.4446 |
2.7270 |
1.1029 |
2.7355 |
1.0986 |
1.1003 |
3.4437 |
2.7356 |
C5 |
1.5067 |
2.7406 |
2.4783 |
2.4811 |
| 2.8602 |
2.7303 |
2.7270 |
3.4446 |
2.7355 |
1.1029 |
3.4437 |
2.7356 |
1.0986 |
1.1003 |
H6 |
2.3911 |
1.3574 |
3.6678 |
2.8602 |
2.8602 |
| 4.5110 |
3.9649 |
3.9649 |
3.8722 |
3.8722 |
3.2177 |
2.5591 |
3.2177 |
2.5591 |
H7 |
2.1443 |
3.6577 |
1.1011 |
2.7303 |
2.7303 |
4.5110 |
| 1.7829 |
1.7829 |
2.5322 |
2.5322 |
3.0810 |
3.7452 |
3.0810 |
3.7452 |
H8 |
2.1650 |
2.8340 |
1.0999 |
3.4446 |
2.7270 |
3.9649 |
1.7829 |
| 1.7850 |
3.7549 |
3.0969 |
3.7362 |
4.2998 |
2.5091 |
3.7383 |
H9 |
2.1650 |
2.8340 |
1.0999 |
2.7270 |
3.4446 |
3.9649 |
1.7829 |
1.7850 |
| 3.0969 |
3.7549 |
2.5091 |
3.7383 |
3.7362 |
4.2998 |
H10 |
2.1499 |
3.7280 |
2.7432 |
1.1029 |
2.7355 |
3.8722 |
2.5322 |
3.7549 |
3.0969 |
| 2.5258 |
1.7882 |
1.7810 |
3.7472 |
3.0916 |
H11 |
2.1499 |
3.7280 |
2.7432 |
2.7355 |
1.1029 |
3.8722 |
2.5322 |
3.0969 |
3.7549 |
2.5258 |
| 3.7472 |
3.0916 |
1.7882 |
1.7810 |
H12 |
2.1594 |
2.9127 |
2.7233 |
1.0986 |
3.4437 |
3.2177 |
3.0810 |
3.7362 |
2.5091 |
1.7882 |
3.7472 |
| 1.7807 |
4.2932 |
3.7450 |
H13 |
2.1623 |
2.9702 |
3.4448 |
1.1003 |
2.7356 |
2.5591 |
3.7452 |
4.2998 |
3.7383 |
1.7810 |
3.0916 |
1.7807 |
| 3.7450 |
2.5282 |
H14 |
2.1594 |
2.9127 |
2.7233 |
3.4437 |
1.0986 |
3.2177 |
3.0810 |
2.5091 |
3.7362 |
3.7472 |
1.7882 |
4.2932 |
3.7450 |
| 1.7807 |
H15 |
2.1623 |
2.9702 |
3.4448 |
2.7356 |
1.1003 |
2.5591 |
3.7452 |
3.7383 |
4.2998 |
3.0916 |
1.7810 |
3.7450 |
2.5282 |
1.7807 |
|
Maximum atom distance is 4.5110Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
104.771 |
|
S2 |
C1 |
C4 |
110.010 |
S2 |
C1 |
C5 |
110.010 |
|
C3 |
C1 |
C4 |
110.524 |
C3 |
C1 |
C5 |
110.524 |
|
C4 |
C1 |
C5 |
110.840 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
96.031 |
|
C1 |
C3 |
H7 |
109.483 |
C1 |
C3 |
H8 |
111.193 |
|
C1 |
C3 |
H9 |
111.193 |
C1 |
C4 |
H10 |
109.974 |
|
C1 |
C4 |
H12 |
110.987 |
C1 |
C4 |
H13 |
111.124 |
|
C1 |
C5 |
H11 |
109.974 |
C1 |
C5 |
H14 |
110.987 |
|
C1 |
C5 |
H15 |
111.124 |
H7 |
C3 |
H8 |
108.200 |
|
H7 |
C3 |
H9 |
108.200 |
H8 |
C3 |
H9 |
108.474 |
|
H10 |
C4 |
H12 |
108.628 |
H10 |
C4 |
H13 |
107.874 |
|
H11 |
C5 |
H14 |
108.628 |
H11 |
C5 |
H15 |
107.874 |
|
H12 |
C4 |
H13 |
108.157 |
H14 |
C5 |
H15 |
108.157 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.