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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C4H9SH (1-Butanethiol)
1A' CS
1910171554
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.4058 |
-1.8510 |
0.0000 |
|
-0.9274 |
2.1313 |
0.0000 |
| C2 |
-0.2196 |
-0.9941 |
0.0000 |
|
-0.9746 |
0.2944 |
0.0000 |
| C3 |
0.0000 |
0.5291 |
0.0000 |
|
0.4615 |
-0.2587 |
0.0000 |
| C4 |
-1.3325 |
1.3037 |
0.0000 |
|
0.4858 |
-1.7998 |
0.0000 |
| C5 |
-1.1192 |
2.8292 |
0.0000 |
|
1.9209 |
-2.3595 |
0.0000 |
| H6 |
0.9489 |
-3.1081 |
0.0000 |
|
-2.2475 |
2.3472 |
0.0000 |
| H7 |
-0.7780 |
-1.2952 |
0.8840 |
|
-1.5103 |
-0.0455 |
0.8840 |
| H8 |
-0.7780 |
-1.2952 |
-0.8840 |
|
-1.5103 |
-0.0455 |
-0.8840 |
| H9 |
0.5861 |
0.8096 |
-0.8777 |
|
0.9928 |
0.1155 |
-0.8777 |
| H10 |
0.5861 |
0.8096 |
0.8777 |
|
0.9928 |
0.1155 |
0.8777 |
| H11 |
-1.9193 |
1.0185 |
0.8771 |
|
-0.0499 |
-2.1722 |
0.8771 |
| H12 |
-1.9193 |
1.0185 |
-0.8771 |
|
-0.0499 |
-2.1722 |
-0.8771 |
| H13 |
-2.0737 |
3.3591 |
0.0000 |
|
1.9165 |
-3.4512 |
0.0000 |
| H14 |
-0.5589 |
3.1461 |
0.8827 |
|
2.4712 |
-2.0256 |
0.8827 |
| H15 |
-0.5589 |
3.1461 |
-0.8827 |
|
2.4712 |
-2.0256 |
-0.8827 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8375 |
2.7643 |
4.1774 |
5.3179 |
1.3376 |
2.4207 |
2.4207 |
2.9191 |
2.9191 |
4.4788 |
4.4788 |
6.2652 |
5.4415 |
5.4415 |
| C2 |
1.8375 |
|
1.5389 |
2.5531 |
3.9277 |
2.4154 |
1.0881 |
1.0881 |
2.1617 |
2.1617 |
2.7765 |
2.7765 |
4.7316 |
4.2468 |
4.2468 |
| C3 |
2.7643 |
1.5389 |
|
1.5413 |
2.5580 |
3.7589 |
2.1714 |
2.1714 |
1.0921 |
1.0921 |
2.1662 |
2.1662 |
3.5084 |
2.8179 |
2.8179 |
| C4 |
4.1774 |
2.5531 |
1.5413 |
|
1.5404 |
4.9667 |
2.8006 |
2.8006 |
2.1669 |
2.1669 |
1.0931 |
1.0931 |
2.1850 |
2.1846 |
2.1846 |
| C5 |
5.3179 |
3.9277 |
2.5580 |
1.5404 |
| 6.2871 |
4.2318 |
4.2318 |
2.7852 |
2.7852 |
2.1652 |
2.1652 |
1.0917 |
1.0925 |
1.0925 |
| H6 |
1.3376 |
2.4154 |
3.7589 |
4.9667 |
6.2871 |
| 2.6552 |
2.6552 |
4.0312 |
4.0312 |
5.1014 |
5.1014 |
7.1386 |
6.4936 |
6.4936 |
| H7 |
2.4207 |
1.0881 |
2.1714 |
2.8006 |
4.2318 |
2.6552 |
| 1.7679 |
3.0651 |
2.5082 |
2.5799 |
3.1236 |
4.9115 |
4.4467 |
4.7848 |
| H8 |
2.4207 |
1.0881 |
2.1714 |
2.8006 |
4.2318 |
2.6552 |
1.7679 |
| 2.5082 |
3.0651 |
3.1236 |
2.5799 |
4.9115 |
4.7848 |
4.4467 |
| H9 |
2.9191 |
2.1617 |
1.0921 |
2.1669 |
2.7852 |
4.0312 |
3.0651 |
2.5082 |
| 1.7555 |
3.0659 |
2.5141 |
3.7874 |
3.1416 |
2.6020 |
| H10 |
2.9191 |
2.1617 |
1.0921 |
2.1669 |
2.7852 |
4.0312 |
2.5082 |
3.0651 |
1.7555 |
| 2.5141 |
3.0659 |
3.7874 |
2.6020 |
3.1416 |
| H11 |
4.4788 |
2.7765 |
2.1662 |
1.0931 |
2.1652 |
5.1014 |
2.5799 |
3.1236 |
3.0659 |
2.5141 |
| 1.7541 |
2.5043 |
2.5254 |
3.0780 |
| H12 |
4.4788 |
2.7765 |
2.1662 |
1.0931 |
2.1652 |
5.1014 |
3.1236 |
2.5799 |
2.5141 |
3.0659 |
1.7541 |
| 2.5043 |
3.0780 |
2.5254 |
| H13 |
6.2652 |
4.7316 |
3.5084 |
2.1850 |
1.0917 |
7.1386 |
4.9115 |
4.9115 |
3.7874 |
3.7874 |
2.5043 |
2.5043 |
| 1.7661 |
1.7661 |
| H14 |
5.4415 |
4.2468 |
2.8179 |
2.1846 |
1.0925 |
6.4936 |
4.4467 |
4.7848 |
3.1416 |
2.6020 |
2.5254 |
3.0780 |
1.7661 |
| 1.7655 |
| H15 |
5.4415 |
4.2468 |
2.8179 |
2.1846 |
1.0925 |
6.4936 |
4.7848 |
4.4467 |
2.6020 |
3.1416 |
3.0780 |
2.5254 |
1.7661 |
1.7655 |
|
Maximum atom distance is 7.1386Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
109.593 |
|
C2 |
C3 |
C4 |
111.964 |
|
C3 |
C4 |
C5 |
112.209 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H7 |
108.961 |
|
S1 |
C2 |
H8 |
108.961 |
|
C2 |
S1 |
H6 |
97.820 |
|
C2 |
C3 |
H9 |
109.319 |
|
C2 |
C3 |
H10 |
109.319 |
|
C3 |
C2 |
H7 |
110.315 |
|
C3 |
C2 |
H8 |
110.315 |
|
C3 |
C4 |
H11 |
109.450 |
|
C3 |
C4 |
H12 |
109.450 |
|
C4 |
C3 |
H9 |
109.565 |
|
C4 |
C3 |
H10 |
109.565 |
|
C4 |
C5 |
H13 |
111.078 |
|
C4 |
C5 |
H14 |
110.996 |
|
C4 |
C5 |
H15 |
110.996 |
|
C5 |
C4 |
H11 |
109.433 |
|
C5 |
C4 |
H12 |
109.433 |
|
H7 |
C2 |
H8 |
108.663 |
|
H9 |
C3 |
H10 |
106.979 |
|
H11 |
C4 |
H12 |
106.711 |
|
H13 |
C5 |
H14 |
107.914 |
|
H13 |
C5 |
H15 |
107.914 |
|
H14 |
C5 |
H15 |
107.797 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.