|
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 CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)
1A C1
1910171554
InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3 INChIKey=ROSSIHMZZJOVOU-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0989 |
0.3733 |
0.2892 |
|
-2.1155 |
0.2973 |
0.2543 |
| S2 |
0.7676 |
-0.7208 |
-0.3140 |
|
-0.7347 |
-0.7580 |
-0.3049 |
| C3 |
-0.7293 |
0.1285 |
0.3707 |
|
0.7189 |
0.1664 |
0.3761 |
| C4 |
-0.9702 |
1.5021 |
-0.2620 |
|
0.9140 |
1.5322 |
-0.2882 |
| C5 |
-1.9177 |
-0.8158 |
0.1553 |
|
1.9459 |
-0.7355 |
0.1990 |
| H6 |
3.0507 |
-0.1028 |
0.0055 |
|
-3.0441 |
-0.2228 |
-0.0288 |
| H7 |
2.0596 |
1.3738 |
-0.1718 |
|
-2.1094 |
1.2869 |
-0.2314 |
| H8 |
2.0706 |
0.4701 |
1.3879 |
|
-2.1053 |
0.4224 |
1.3504 |
| H9 |
-0.5550 |
0.2461 |
1.4574 |
|
0.5258 |
0.3039 |
1.4574 |
| H10 |
-0.1170 |
2.1844 |
-0.1103 |
|
0.0329 |
2.1839 |
-0.1641 |
| H11 |
-1.7552 |
-1.7892 |
0.6465 |
|
1.8152 |
-1.7020 |
0.7128 |
| H12 |
-1.1420 |
1.4049 |
-1.3477 |
|
1.1036 |
1.4150 |
-1.3689 |
| H13 |
-1.8604 |
1.9785 |
0.1892 |
|
1.7789 |
2.0545 |
0.1615 |
| H14 |
-2.8372 |
-0.3665 |
0.5698 |
|
2.8417 |
-0.2401 |
0.6131 |
| H15 |
-2.0866 |
-0.9961 |
-0.9211 |
|
2.1358 |
-0.9356 |
-0.8702 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8257 |
2.8400 |
3.3162 |
4.1910 |
1.1014 |
1.1023 |
1.1033 |
2.9024 |
2.8896 |
4.4337 |
3.7745 |
4.2735 |
4.9991 |
4.5671 |
| S2 |
1.8257 |
| 1.8523 |
2.8220 |
2.7277 |
2.3866 |
2.4651 |
2.4520 |
2.4129 |
3.0437 |
2.9032 |
3.0387 |
3.8008 |
3.7285 |
2.9310 |
| C3 |
2.8400 |
1.8523 |
|
1.5314 |
1.5331 |
3.8046 |
3.1022 |
2.9985 |
1.1069 |
2.1983 |
2.1923 |
2.1800 |
2.1760 |
2.1743 |
2.1853 |
| C4 |
3.3162 |
2.8220 |
1.5314 |
| 2.5387 |
4.3376 |
3.0338 |
3.6102 |
2.1695 |
1.1029 |
3.5035 |
1.1034 |
1.1059 |
2.7694 |
2.8146 |
| C5 |
4.1910 |
2.7277 |
1.5331 |
2.5387 |
| 5.0215 |
4.5520 |
4.3679 |
2.1634 |
3.5091 |
1.1024 |
2.7915 |
2.7952 |
1.1042 |
1.1043 |
| H6 |
1.1014 |
2.3866 |
3.8046 |
4.3376 |
5.0215 |
| 1.7872 |
1.7888 |
3.9026 |
3.9088 |
5.1333 |
4.6564 |
5.3371 |
5.9207 |
5.2960 |
| H7 |
1.1023 |
2.4651 |
3.1022 |
3.0338 |
4.5520 |
1.7872 |
| 1.8027 |
3.2806 |
2.3235 |
5.0227 |
3.4108 |
3.9828 |
5.2495 |
4.8342 |
| H8 |
1.1033 |
2.4520 |
2.9985 |
3.6102 |
4.3679 |
1.7888 |
1.8027 |
| 2.6360 |
3.1573 |
4.5045 |
4.3217 |
4.3778 |
5.0453 |
4.9762 |
| H9 |
2.9024 |
2.4129 |
1.1069 |
2.1695 |
2.1634 |
3.9026 |
3.2806 |
2.6360 |
| 2.5310 |
2.4982 |
3.0913 |
2.5128 |
2.5243 |
3.0897 |
| H10 |
2.8896 |
3.0437 |
2.1983 |
1.1029 |
3.5091 |
3.9088 |
2.3235 |
3.1573 |
2.5310 |
| 4.3641 |
1.7858 |
1.7808 |
3.7906 |
3.8278 |
| H11 |
4.4337 |
2.9032 |
2.1923 |
3.5035 |
1.1024 |
5.1333 |
5.0227 |
4.5045 |
2.4982 |
4.3641 |
| 3.8151 |
3.7969 |
1.7891 |
1.7878 |
| H12 |
3.7745 |
3.0387 |
2.1800 |
1.1034 |
2.7915 |
4.6564 |
3.4108 |
4.3217 |
3.0913 |
1.7858 |
3.8151 |
| 1.7908 |
3.1126 |
2.6152 |
| H13 |
4.2735 |
3.8008 |
2.1760 |
1.1059 |
2.7952 |
5.3371 |
3.9828 |
4.3778 |
2.5128 |
1.7808 |
3.7969 |
1.7908 |
| 2.5687 |
3.1832 |
| H14 |
4.9991 |
3.7285 |
2.1743 |
2.7694 |
1.1042 |
5.9207 |
5.2495 |
5.0453 |
2.5243 |
3.7906 |
1.7891 |
3.1126 |
2.5687 |
| 1.7839 |
| H15 |
4.5671 |
2.9310 |
2.1853 |
2.8146 |
1.1043 |
5.2960 |
4.8342 |
4.9762 |
3.0897 |
3.8278 |
1.7878 |
2.6152 |
3.1832 |
1.7839 |
|
Maximum atom distance is 5.9207Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
C3 |
101.092 |
|
S2 |
C3 |
C4 |
112.682 |
|
S2 |
C3 |
C5 |
106.981 |
|
C4 |
C3 |
C5 |
111.874 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
106.616 |
|
S2 |
C1 |
H7 |
112.318 |
|
S2 |
C1 |
H8 |
111.276 |
|
S2 |
C3 |
H9 |
106.517 |
|
C3 |
C4 |
H10 |
112.108 |
|
C3 |
C4 |
H12 |
110.609 |
|
C3 |
C4 |
H13 |
110.146 |
|
C3 |
C5 |
H11 |
111.532 |
|
C3 |
C5 |
H14 |
110.002 |
|
C3 |
C5 |
H15 |
110.861 |
|
C4 |
C3 |
H9 |
109.581 |
|
C5 |
C3 |
H9 |
108.997 |
|
H6 |
C1 |
H7 |
108.386 |
|
H6 |
C1 |
H8 |
108.459 |
|
H7 |
C1 |
H8 |
109.632 |
|
H10 |
C4 |
H12 |
108.078 |
|
H10 |
C4 |
H13 |
107.461 |
|
H11 |
C5 |
H14 |
108.350 |
|
H11 |
C5 |
H15 |
108.223 |
|
H12 |
C4 |
H13 |
108.303 |
|
H14 |
C5 |
H15 |
107.755 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.