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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
CCSD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.3887 |
-1.8476 |
0.0000 |
|
-0.9022 |
2.1279 |
0.0000 |
| C2 |
-0.2277 |
-0.9919 |
0.0000 |
|
-0.9724 |
0.3004 |
0.0000 |
| C3 |
0.0000 |
0.5204 |
0.0000 |
|
0.4503 |
-0.2610 |
0.0000 |
| C4 |
-1.3156 |
1.3067 |
0.0000 |
|
0.4708 |
-1.7935 |
0.0000 |
| C5 |
-1.0907 |
2.8221 |
0.0000 |
|
1.8947 |
-2.3587 |
0.0000 |
| H6 |
0.8975 |
-3.0930 |
0.0000 |
|
-2.2260 |
2.3274 |
0.0000 |
| H7 |
-0.7951 |
-1.2800 |
0.8904 |
|
-1.5062 |
-0.0461 |
0.8904 |
| H8 |
-0.7951 |
-1.2800 |
-0.8904 |
|
-1.5062 |
-0.0461 |
-0.8904 |
| H9 |
0.5910 |
0.8006 |
-0.8828 |
|
0.9890 |
0.1099 |
-0.8828 |
| H10 |
0.5910 |
0.8006 |
0.8828 |
|
0.9890 |
0.1099 |
0.8828 |
| H11 |
-1.9067 |
1.0218 |
0.8815 |
|
-0.0721 |
-2.1620 |
0.8815 |
| H12 |
-1.9067 |
1.0218 |
-0.8815 |
|
-0.0721 |
-2.1620 |
-0.8815 |
| H13 |
-2.0428 |
3.3647 |
0.0000 |
|
1.8867 |
-3.4546 |
0.0000 |
| H14 |
-0.5238 |
3.1312 |
0.8867 |
|
2.4464 |
-2.0233 |
0.8867 |
| H15 |
-0.5238 |
3.1312 |
-0.8867 |
|
2.4464 |
-2.0233 |
-0.8867 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8289 |
2.7452 |
4.1549 |
5.2871 |
1.3387 |
2.4257 |
2.4257 |
2.9032 |
2.9032 |
4.4576 |
4.4576 |
6.2404 |
5.4067 |
5.4067 |
| C2 |
1.8289 |
|
1.5294 |
2.5430 |
3.9104 |
2.3834 |
1.0944 |
1.0944 |
2.1593 |
2.1593 |
2.7661 |
2.7661 |
4.7196 |
4.2277 |
4.2277 |
| C3 |
2.7452 |
1.5294 |
|
1.5327 |
2.5470 |
3.7232 |
2.1602 |
2.1602 |
1.0987 |
1.0987 |
2.1596 |
2.1596 |
3.5018 |
2.8065 |
2.8065 |
| C4 |
4.1549 |
2.5430 |
1.5327 |
|
1.5320 |
4.9249 |
2.7847 |
2.7847 |
2.1612 |
2.1612 |
1.0989 |
1.0989 |
2.1827 |
2.1776 |
2.1776 |
| C5 |
5.2871 |
3.9104 |
2.5470 |
1.5320 |
| 6.2402 |
4.2080 |
4.2080 |
2.7738 |
2.7738 |
2.1642 |
2.1642 |
1.0959 |
1.0969 |
1.0969 |
| H6 |
1.3387 |
2.3834 |
3.7232 |
4.9249 |
6.2402 |
| 2.6352 |
2.6352 |
4.0041 |
4.0041 |
5.0569 |
5.0569 |
7.0955 |
6.4456 |
6.4456 |
| H7 |
2.4257 |
1.0944 |
2.1602 |
2.7847 |
4.2080 |
2.6352 |
| 1.7808 |
3.0651 |
2.5001 |
2.5562 |
3.1103 |
4.8911 |
4.4195 |
4.7634 |
| H8 |
2.4257 |
1.0944 |
2.1602 |
2.7847 |
4.2080 |
2.6352 |
1.7808 |
| 2.5001 |
3.0651 |
3.1103 |
2.5562 |
4.8911 |
4.7634 |
4.4195 |
| H9 |
2.9032 |
2.1593 |
1.0987 |
2.1612 |
2.7738 |
4.0041 |
3.0651 |
2.5001 |
| 1.7656 |
3.0660 |
2.5075 |
3.7803 |
3.1314 |
2.5835 |
| H10 |
2.9032 |
2.1593 |
1.0987 |
2.1612 |
2.7738 |
4.0041 |
2.5001 |
3.0651 |
1.7656 |
| 2.5075 |
3.0660 |
3.7803 |
2.5835 |
3.1314 |
| H11 |
4.4576 |
2.7661 |
2.1596 |
1.0989 |
2.1642 |
5.0569 |
2.5562 |
3.1103 |
3.0660 |
2.5075 |
| 1.7630 |
2.5069 |
2.5223 |
3.0803 |
| H12 |
4.4576 |
2.7661 |
2.1596 |
1.0989 |
2.1642 |
5.0569 |
3.1103 |
2.5562 |
2.5075 |
3.0660 |
1.7630 |
| 2.5069 |
3.0803 |
2.5223 |
| H13 |
6.2404 |
4.7196 |
3.5018 |
2.1827 |
1.0959 |
7.0955 |
4.8911 |
4.8911 |
3.7803 |
3.7803 |
2.5069 |
2.5069 |
| 1.7743 |
1.7743 |
| H14 |
5.4067 |
4.2277 |
2.8065 |
2.1776 |
1.0969 |
6.4456 |
4.4195 |
4.7634 |
3.1314 |
2.5835 |
2.5223 |
3.0803 |
1.7743 |
| 1.7735 |
| H15 |
5.4067 |
4.2277 |
2.8065 |
2.1776 |
1.0969 |
6.4456 |
4.7634 |
4.4195 |
2.5835 |
3.1314 |
3.0803 |
2.5223 |
1.7743 |
1.7735 |
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Maximum atom distance is 7.0955Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
109.335 |
|
C2 |
C3 |
C4 |
112.301 |
|
C3 |
C4 |
C5 |
112.418 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H7 |
109.575 |
|
S1 |
C2 |
H8 |
109.575 |
|
C2 |
S1 |
H6 |
96.372 |
|
C2 |
C3 |
H9 |
109.406 |
|
C2 |
C3 |
H10 |
109.406 |
|
C3 |
C2 |
H7 |
109.726 |
|
C3 |
C2 |
H8 |
109.726 |
|
C3 |
C4 |
H11 |
109.191 |
|
C3 |
C4 |
H12 |
109.191 |
|
C4 |
C3 |
H9 |
109.327 |
|
C4 |
C3 |
H10 |
109.327 |
|
C4 |
C5 |
H13 |
111.234 |
|
C4 |
C5 |
H14 |
110.770 |
|
C4 |
C5 |
H15 |
110.770 |
|
C5 |
C4 |
H11 |
109.597 |
|
C5 |
C4 |
H12 |
109.597 |
|
H7 |
C2 |
H8 |
108.891 |
|
H9 |
C3 |
H10 |
106.928 |
|
H11 |
C4 |
H12 |
106.678 |
|
H13 |
C5 |
H14 |
108.028 |
|
H13 |
C5 |
H15 |
108.028 |
|
H14 |
C5 |
H15 |
107.881 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.