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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.3844 |
-1.8554 |
0.0000 |
|
-0.9135 |
2.1271 |
0.0000 |
| C2 |
-0.2302 |
-0.9842 |
0.0000 |
|
-0.9673 |
0.2933 |
0.0000 |
| C3 |
0.0000 |
0.5235 |
0.0000 |
|
0.4533 |
-0.2620 |
0.0000 |
| C4 |
-1.3087 |
1.3136 |
0.0000 |
|
0.4823 |
-1.7904 |
0.0000 |
| C5 |
-1.0856 |
2.8232 |
0.0000 |
|
1.9009 |
-2.3527 |
0.0000 |
| H6 |
0.8886 |
-3.1141 |
0.0000 |
|
-2.2514 |
2.3278 |
0.0000 |
| H7 |
-0.8010 |
-1.2825 |
0.8925 |
|
-1.5112 |
-0.0516 |
0.8925 |
| H8 |
-0.8010 |
-1.2825 |
-0.8925 |
|
-1.5112 |
-0.0516 |
-0.8925 |
| H9 |
0.5991 |
0.8022 |
-0.8846 |
|
0.9943 |
0.1172 |
-0.8846 |
| H10 |
0.5991 |
0.8022 |
0.8846 |
|
0.9943 |
0.1172 |
0.8846 |
| H11 |
-1.9070 |
1.0276 |
0.8829 |
|
-0.0647 |
-2.1652 |
0.8829 |
| H12 |
-1.9070 |
1.0276 |
-0.8829 |
|
-0.0647 |
-2.1652 |
-0.8829 |
| H13 |
-2.0405 |
3.3694 |
0.0000 |
|
1.8960 |
-3.4528 |
0.0000 |
| H14 |
-0.5168 |
3.1399 |
0.8889 |
|
2.4598 |
-2.0188 |
0.8889 |
| H15 |
-0.5168 |
3.1399 |
-0.8889 |
|
2.4598 |
-2.0188 |
-0.8889 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8346 |
2.7524 |
4.1588 |
5.2905 |
1.3529 |
2.4291 |
2.4291 |
2.9089 |
2.9089 |
4.4636 |
4.4636 |
6.2473 |
5.4183 |
5.4183 |
| C2 |
1.8346 |
|
1.5252 |
2.5383 |
3.9023 |
2.4059 |
1.1006 |
1.1006 |
2.1590 |
2.1590 |
2.7638 |
2.7638 |
4.7150 |
4.2285 |
4.2285 |
| C3 |
2.7524 |
1.5252 |
|
1.5287 |
2.5430 |
3.7446 |
2.1680 |
2.1680 |
1.1041 |
1.1041 |
2.1610 |
2.1610 |
3.5018 |
2.8111 |
2.8111 |
| C4 |
4.1588 |
2.5383 |
1.5287 |
|
1.5260 |
4.9430 |
2.7918 |
2.7918 |
2.1642 |
2.1642 |
1.1042 |
1.1042 |
2.1822 |
2.1800 |
2.1800 |
| C5 |
5.2905 |
3.9023 |
2.5430 |
1.5260 |
| 6.2569 |
4.2113 |
4.2113 |
2.7758 |
2.7758 |
2.1630 |
2.1630 |
1.1001 |
1.1018 |
1.1018 |
| H6 |
1.3529 |
2.4059 |
3.7446 |
4.9430 |
6.2569 |
| 2.6468 |
2.6468 |
4.0254 |
4.0254 |
5.0743 |
5.0743 |
7.1145 |
6.4713 |
6.4713 |
| H7 |
2.4291 |
1.1006 |
2.1680 |
2.7918 |
4.2113 |
2.6468 |
| 1.7850 |
3.0764 |
2.5112 |
2.5613 |
3.1164 |
4.8963 |
4.4316 |
4.7762 |
| H8 |
2.4291 |
1.1006 |
2.1680 |
2.7918 |
4.2113 |
2.6468 |
1.7850 |
| 2.5112 |
3.0764 |
3.1164 |
2.5613 |
4.8963 |
4.7762 |
4.4316 |
| H9 |
2.9089 |
2.1590 |
1.1041 |
2.1642 |
2.7758 |
4.0254 |
3.0764 |
2.5112 |
| 1.7692 |
3.0749 |
2.5162 |
3.7869 |
3.1394 |
2.5904 |
| H10 |
2.9089 |
2.1590 |
1.1041 |
2.1642 |
2.7758 |
4.0254 |
2.5112 |
3.0764 |
1.7692 |
| 2.5162 |
3.0749 |
3.7869 |
2.5904 |
3.1394 |
| H11 |
4.4636 |
2.7638 |
2.1610 |
1.1042 |
2.1630 |
5.0743 |
2.5613 |
3.1164 |
3.0749 |
2.5162 |
| 1.7658 |
2.5063 |
2.5287 |
3.0876 |
| H12 |
4.4636 |
2.7638 |
2.1610 |
1.1042 |
2.1630 |
5.0743 |
3.1164 |
2.5613 |
2.5162 |
3.0749 |
1.7658 |
| 2.5063 |
3.0876 |
2.5287 |
| H13 |
6.2473 |
4.7150 |
3.5018 |
2.1822 |
1.1001 |
7.1145 |
4.8963 |
4.8963 |
3.7869 |
3.7869 |
2.5063 |
2.5063 |
| 1.7789 |
1.7789 |
| H14 |
5.4183 |
4.2285 |
2.8111 |
2.1800 |
1.1018 |
6.4713 |
4.4316 |
4.7762 |
3.1394 |
2.5904 |
2.5287 |
3.0876 |
1.7789 |
| 1.7778 |
| H15 |
5.4183 |
4.2285 |
2.8111 |
2.1800 |
1.1018 |
6.4713 |
4.7762 |
4.4316 |
2.5904 |
3.1394 |
3.0876 |
2.5287 |
1.7789 |
1.7778 |
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Maximum atom distance is 7.1145Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
109.671 |
|
C2 |
C3 |
C4 |
112.439 |
|
C3 |
C4 |
C5 |
112.710 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H7 |
109.127 |
|
S1 |
C2 |
H8 |
109.127 |
|
C2 |
S1 |
H6 |
96.853 |
|
C2 |
C3 |
H9 |
109.350 |
|
C2 |
C3 |
H10 |
109.350 |
|
C3 |
C2 |
H7 |
110.257 |
|
C3 |
C2 |
H8 |
110.257 |
|
C3 |
C4 |
H11 |
109.267 |
|
C3 |
C4 |
H12 |
109.267 |
|
C4 |
C3 |
H9 |
109.519 |
|
C4 |
C3 |
H10 |
109.519 |
|
C4 |
C5 |
H13 |
111.362 |
|
C4 |
C5 |
H14 |
111.090 |
|
C4 |
C5 |
H15 |
111.090 |
|
C5 |
C4 |
H11 |
109.601 |
|
C5 |
C4 |
H12 |
109.601 |
|
H7 |
C2 |
H8 |
108.371 |
|
H9 |
C3 |
H10 |
106.485 |
|
H11 |
C4 |
H12 |
106.182 |
|
H13 |
C5 |
H14 |
107.780 |
|
H13 |
C5 |
H15 |
107.780 |
|
H14 |
C5 |
H15 |
107.566 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.