|
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 C5H12S (1-Pentanethiol)
1A' C1
1910171554
InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3 INChIKey=ZRKMQKLGEQPLNS-UHFFFAOYSA-N
HF/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.5928 |
-3.2236 |
0.0000 |
|
-3.5837 |
-0.2939 |
0.0000 |
| H2 |
2.9331 |
-3.4079 |
0.0000 |
|
-4.4316 |
0.7603 |
0.0000 |
| C3 |
1.5545 |
-1.3363 |
0.0000 |
|
-1.9459 |
0.6448 |
0.0000 |
| H4 |
2.0751 |
-0.9909 |
0.8802 |
|
-1.9178 |
1.2689 |
0.8802 |
| H5 |
2.0751 |
-0.9909 |
-0.8802 |
|
-1.9178 |
1.2689 |
-0.8802 |
| C6 |
0.0993 |
-0.8579 |
0.0000 |
|
-0.7866 |
-0.3565 |
0.0000 |
| H7 |
-0.4105 |
-1.2541 |
-0.8720 |
|
-0.8639 |
-0.9975 |
-0.8720 |
| H8 |
-0.4105 |
-1.2541 |
0.8720 |
|
-0.8639 |
-0.9975 |
0.8720 |
| C9 |
0.0000 |
0.6782 |
0.0000 |
|
0.5815 |
0.3491 |
0.0000 |
| H10 |
0.5142 |
1.0754 |
0.8721 |
|
0.6573 |
0.9944 |
0.8721 |
| H11 |
0.5142 |
1.0754 |
-0.8721 |
|
0.6573 |
0.9944 |
-0.8721 |
| C12 |
-1.4554 |
1.1769 |
0.0000 |
|
1.7582 |
-0.6419 |
0.0000 |
| H13 |
-1.9702 |
0.7804 |
0.8710 |
|
1.6833 |
-1.2874 |
0.8710 |
| H14 |
-1.9702 |
0.7804 |
-0.8710 |
|
1.6833 |
-1.2874 |
-0.8710 |
| C15 |
-1.5580 |
2.7105 |
0.0000 |
|
3.1258 |
0.0596 |
0.0000 |
| H16 |
-1.0779 |
3.1332 |
0.8774 |
|
3.2411 |
0.6888 |
0.8774 |
| H17 |
-1.0779 |
3.1332 |
-0.8774 |
|
3.2411 |
0.6888 |
-0.8774 |
| H18 |
-2.5938 |
3.0336 |
0.0000 |
|
3.9360 |
-0.6621 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
H2 |
C3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| S1 |
| 1.3529 |
1.8877 |
2.4479 |
2.4479 |
2.7977 |
2.9415 |
2.9415 |
4.2144 |
4.5173 |
4.5173 |
5.3531 |
5.4301 |
5.4301 |
6.7187 |
6.9507 |
6.9507 |
7.5286 |
| H2 |
1.3529 |
| 2.4883 |
2.7116 |
2.7116 |
3.8122 |
4.0717 |
4.0717 |
5.0299 |
5.1684 |
5.1684 |
6.3466 |
6.5072 |
6.5072 |
7.5898 |
7.7230 |
7.7230 |
8.4876 |
| C3 |
1.8877 |
2.4883 |
|
1.0794 |
1.0794 |
1.5319 |
2.1514 |
2.1514 |
2.5446 |
2.7676 |
2.7676 |
3.9212 |
4.2028 |
4.2028 |
5.1054 |
5.2608 |
5.2608 |
6.0253 |
| H4 |
2.4479 |
2.7116 |
1.0794 |
| 1.7604 |
2.1671 |
3.0525 |
2.4995 |
2.8048 |
2.5897 |
3.1268 |
4.2354 |
4.4162 |
4.7507 |
5.2607 |
5.1914 |
5.4808 |
6.2265 |
| H5 |
2.4479 |
2.7116 |
1.0794 |
1.7604 |
| 2.1671 |
2.4995 |
3.0525 |
2.8048 |
3.1268 |
2.5897 |
4.2354 |
4.7507 |
4.4162 |
5.2607 |
5.4808 |
5.1914 |
6.2265 |
| C6 |
2.7977 |
3.8122 |
1.5319 |
2.1671 |
2.1671 |
|
1.0851 |
1.0851 |
1.5393 |
2.1611 |
2.1611 |
2.5607 |
2.7795 |
2.7795 |
3.9345 |
4.2526 |
4.2526 |
4.7325 |
| H7 |
2.9415 |
4.0717 |
2.1514 |
3.0525 |
2.4995 |
1.0851 |
| 1.7441 |
2.1594 |
3.0535 |
2.5064 |
2.7861 |
3.1001 |
2.5636 |
4.2185 |
4.7702 |
4.4378 |
4.8900 |
| H8 |
2.9415 |
4.0717 |
2.1514 |
2.4995 |
3.0525 |
1.0851 |
1.7441 |
| 2.1594 |
2.5064 |
3.0535 |
2.7861 |
2.5636 |
3.1001 |
4.2185 |
4.4378 |
4.7702 |
4.8900 |
| C9 |
4.2144 |
5.0299 |
2.5446 |
2.8048 |
2.8048 |
1.5393 |
2.1594 |
2.1594 |
|
1.0875 |
1.0875 |
1.5384 |
2.1566 |
2.1566 |
2.5608 |
2.8211 |
2.8211 |
3.5036 |
| H10 |
4.5173 |
5.1684 |
2.7676 |
2.5897 |
3.1268 |
2.1611 |
3.0535 |
2.5064 |
1.0875 |
| 1.7442 |
2.1564 |
2.5019 |
3.0492 |
2.7799 |
2.6018 |
3.1353 |
3.7755 |
| H11 |
4.5173 |
5.1684 |
2.7676 |
3.1268 |
2.5897 |
2.1611 |
2.5064 |
3.0535 |
1.0875 |
1.7442 |
| 2.1564 |
3.0492 |
2.5019 |
2.7799 |
3.1353 |
2.6018 |
3.7755 |
| C12 |
5.3531 |
6.3466 |
3.9212 |
4.2354 |
4.2354 |
2.5607 |
2.7861 |
2.7861 |
1.5384 |
2.1564 |
2.1564 |
|
1.0867 |
1.0867 |
1.5371 |
2.1770 |
2.1770 |
2.1779 |
| H13 |
5.4301 |
6.5072 |
4.2028 |
4.4162 |
4.7507 |
2.7795 |
3.1001 |
2.5636 |
2.1566 |
2.5019 |
3.0492 |
1.0867 |
| 1.7420 |
2.1573 |
2.5163 |
3.0641 |
2.4948 |
| H14 |
5.4301 |
6.5072 |
4.2028 |
4.7507 |
4.4162 |
2.7795 |
2.5636 |
3.1001 |
2.1566 |
3.0492 |
2.5019 |
1.0867 |
1.7420 |
| 2.1573 |
3.0641 |
2.5163 |
2.4948 |
| C15 |
6.7187 |
7.5898 |
5.1054 |
5.2607 |
5.2607 |
3.9345 |
4.2185 |
4.2185 |
2.5608 |
2.7799 |
2.7799 |
1.5371 |
2.1573 |
2.1573 |
|
1.0858 |
1.0858 |
1.0850 |
| H16 |
6.9507 |
7.7230 |
5.2608 |
5.1914 |
5.4808 |
4.2526 |
4.7702 |
4.4378 |
2.8211 |
2.6018 |
3.1353 |
2.1770 |
2.5163 |
3.0641 |
1.0858 |
| 1.7547 |
1.7542 |
| H17 |
6.9507 |
7.7230 |
5.2608 |
5.4808 |
5.1914 |
4.2526 |
4.4378 |
4.7702 |
2.8211 |
3.1353 |
2.6018 |
2.1770 |
3.0641 |
2.5163 |
1.0858 |
1.7547 |
| 1.7542 |
| H18 |
7.5286 |
8.4876 |
6.0253 |
6.2265 |
6.2265 |
4.7325 |
4.8900 |
4.8900 |
3.5036 |
3.7755 |
3.7755 |
2.1779 |
2.4948 |
2.4948 |
1.0850 |
1.7542 |
1.7542 |
|
Maximum atom distance is 8.4876Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
C6 |
109.360 |
|
C3 |
C6 |
C9 |
111.898 |
|
C6 |
C9 |
C12 |
112.611 |
|
C9 |
C12 |
C15 |
112.739 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H4 |
108.070 |
|
S1 |
C3 |
H5 |
108.070 |
|
H2 |
S1 |
C3 |
98.988 |
|
C3 |
C6 |
H7 |
109.407 |
|
C3 |
C6 |
H8 |
109.407 |
|
H4 |
C3 |
H5 |
109.268 |
|
H4 |
C3 |
C6 |
110.991 |
|
H5 |
C3 |
C6 |
110.991 |
|
C6 |
C9 |
H10 |
109.510 |
|
C6 |
C9 |
H11 |
109.510 |
|
H7 |
C6 |
H8 |
106.967 |
|
H7 |
C6 |
C9 |
109.518 |
|
H8 |
C6 |
C9 |
109.518 |
|
C9 |
C12 |
H13 |
109.266 |
|
C9 |
C12 |
H14 |
109.266 |
|
H10 |
C9 |
H11 |
106.628 |
|
H10 |
C9 |
C12 |
109.201 |
|
H11 |
C9 |
C12 |
109.201 |
|
C12 |
C15 |
H16 |
111.035 |
|
C12 |
C15 |
H17 |
111.035 |
|
C12 |
C15 |
H18 |
111.151 |
|
H13 |
C12 |
H14 |
106.550 |
|
H13 |
C12 |
C15 |
109.414 |
|
H14 |
C12 |
C15 |
109.414 |
|
H16 |
C15 |
H17 |
107.813 |
|
H16 |
C15 |
H18 |
107.827 |
|
H17 |
C15 |
H18 |
107.827 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.