|
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 CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=BDFAOUQQXJIZDG-UHFFFAOYSA-N
HF/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0426 |
1.4495 |
0.1646 |
|
1.0284 |
1.4612 |
0.1501 |
| H2 |
0.1685 |
2.0552 |
-0.0462 |
|
0.1462 |
2.0566 |
-0.0559 |
| H3 |
1.2169 |
1.4792 |
1.2379 |
|
1.2113 |
1.4971 |
1.2218 |
| H4 |
1.8942 |
1.9142 |
-0.3236 |
|
1.8708 |
1.9329 |
-0.3470 |
| S5 |
-1.9125 |
0.0643 |
-0.1343 |
|
-1.9141 |
0.0434 |
-0.1187 |
| H6 |
-2.7109 |
-0.8055 |
0.4787 |
|
-2.6981 |
-0.8324 |
0.5045 |
| C7 |
2.1479 |
-0.8040 |
-0.0682 |
|
2.1558 |
-0.7813 |
-0.0828 |
| H8 |
2.0580 |
-1.8152 |
-0.4543 |
|
2.0735 |
-1.7950 |
-0.4641 |
| H9 |
3.0001 |
-0.3376 |
-0.5534 |
|
2.9988 |
-0.3079 |
-0.5770 |
| H10 |
2.3675 |
-0.8693 |
0.9951 |
|
2.3848 |
-0.8399 |
0.9789 |
| C11 |
-0.3168 |
-0.6986 |
0.3455 |
|
-0.3064 |
-0.7005 |
0.3509 |
| H12 |
-0.3405 |
-1.7365 |
0.0406 |
|
-0.3216 |
-1.7398 |
0.0504 |
| H13 |
-0.2196 |
-0.6574 |
1.4241 |
|
-0.2008 |
-0.6539 |
1.4285 |
| C14 |
0.8721 |
0.0065 |
-0.3183 |
|
0.8693 |
0.0144 |
-0.3256 |
| H15 |
0.6908 |
0.0231 |
-1.3910 |
|
0.6790 |
0.0248 |
-1.3968 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
S5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.0841 |
1.0878 |
1.0860 |
3.2773 |
4.3901 |
2.5207 |
3.4746 |
2.7461 |
2.7968 |
2.5485 |
3.4754 |
2.7602 |
1.5312 |
2.1397 |
| H2 |
1.0841 |
| 1.7549 |
1.7534 |
2.8813 |
4.0927 |
3.4775 |
4.3263 |
3.7417 |
3.8043 |
2.8235 |
3.8266 |
3.1098 |
2.1832 |
2.4921 |
| H3 |
1.0878 |
1.7549 |
| 1.7567 |
3.6984 |
4.6069 |
2.7902 |
3.7979 |
3.1127 |
2.6264 |
2.8091 |
3.7682 |
2.5813 |
2.1701 |
3.0509 |
| H4 |
1.0860 |
1.7534 |
1.7567 |
| 4.2365 |
5.4080 |
2.7419 |
3.7353 |
2.5192 |
3.1162 |
3.4875 |
4.2957 |
3.7597 |
2.1643 |
2.4827 |
| S5 |
3.2773 |
2.8813 |
3.6984 |
4.2365 |
| 1.3304 |
4.1528 |
4.4046 |
4.9467 |
4.5239 |
1.8326 |
2.3968 |
2.4115 |
2.7912 |
2.8910 |
| H6 |
4.3901 |
4.0927 |
4.6069 |
5.4080 |
1.3304 |
| 4.8895 |
4.9631 |
5.8223 |
5.1050 |
2.4002 |
2.5841 |
2.6687 |
3.7593 |
3.9692 |
| C7 |
2.5207 |
3.4775 |
2.7902 |
2.7419 |
4.1528 |
4.8895 |
|
1.0862 |
1.0858 |
1.0877 |
2.5014 |
2.6596 |
2.8025 |
1.5321 |
2.1348 |
| H8 |
3.4746 |
4.3263 |
3.7979 |
3.7353 |
4.4046 |
4.9631 |
1.0862 |
| 1.7552 |
1.7582 |
2.7434 |
2.4503 |
3.1712 |
2.1780 |
2.4752 |
| H9 |
2.7461 |
3.7417 |
3.1127 |
2.5192 |
4.9467 |
5.8223 |
1.0858 |
1.7552 |
| 1.7552 |
3.4554 |
3.6700 |
3.7920 |
2.1684 |
2.4828 |
| H10 |
2.7968 |
3.8043 |
2.6264 |
3.1162 |
4.5239 |
5.1050 |
1.0877 |
1.7582 |
1.7552 |
| 2.7670 |
2.9994 |
2.6310 |
2.1745 |
3.0498 |
| C11 |
2.5485 |
2.8235 |
2.8091 |
3.4875 |
1.8326 |
2.4002 |
2.5014 |
2.7434 |
3.4554 |
2.7670 |
|
1.0820 |
1.0838 |
1.5333 |
2.1335 |
| H12 |
3.4754 |
3.8266 |
3.7682 |
4.2957 |
2.3968 |
2.5841 |
2.6596 |
2.4503 |
3.6700 |
2.9994 |
1.0820 |
| 1.7587 |
2.1533 |
2.4918 |
| H13 |
2.7602 |
3.1098 |
2.5813 |
3.7597 |
2.4115 |
2.6687 |
2.8025 |
3.1712 |
3.7920 |
2.6310 |
1.0838 |
1.7587 |
| 2.1607 |
3.0360 |
| C14 |
1.5312 |
2.1832 |
2.1701 |
2.1643 |
2.7912 |
3.7593 |
1.5321 |
2.1780 |
2.1684 |
2.1745 |
1.5333 |
2.1533 |
2.1607 |
|
1.0881 |
| H15 |
2.1397 |
2.4921 |
3.0509 |
2.4827 |
2.8910 |
3.9692 |
2.1348 |
2.4752 |
2.4828 |
3.0498 |
2.1335 |
2.4918 |
3.0360 |
1.0881 |
|
Maximum atom distance is 5.8223Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
C7 |
110.749 |
|
C1 |
C14 |
C11 |
112.530 |
|
S5 |
C11 |
C14 |
111.736 |
|
C7 |
C14 |
C11 |
109.378 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
H15 |
108.361 |
|
H2 |
C1 |
H3 |
107.809 |
|
H2 |
C1 |
H4 |
107.805 |
|
H2 |
C1 |
C14 |
112.048 |
|
H3 |
C1 |
H4 |
107.830 |
|
H3 |
C1 |
C14 |
110.774 |
|
H4 |
C1 |
C14 |
110.416 |
|
S5 |
C11 |
H12 |
107.847 |
|
S5 |
C11 |
H13 |
108.835 |
|
H6 |
S5 |
C11 |
97.452 |
|
C7 |
C14 |
H15 |
107.926 |
|
H8 |
C7 |
H9 |
107.820 |
|
H8 |
C7 |
H10 |
107.955 |
|
H8 |
C7 |
C14 |
111.440 |
|
H9 |
C7 |
H10 |
107.711 |
|
H9 |
C7 |
C14 |
110.695 |
|
H10 |
C7 |
C14 |
111.067 |
|
C11 |
C14 |
H15 |
107.741 |
|
H12 |
C11 |
H13 |
108.595 |
|
H12 |
C11 |
C14 |
109.635 |
|
H13 |
C11 |
C14 |
110.113 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.