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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
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.3802 |
-1.8546 |
0.0000 |
|
-0.9326 |
2.1153 |
0.0000 |
| C2 |
-0.2345 |
-0.9850 |
0.0000 |
|
-0.9725 |
0.2818 |
0.0000 |
| C3 |
0.0000 |
0.5195 |
0.0000 |
|
0.4519 |
-0.2562 |
0.0000 |
| C4 |
-1.3045 |
1.3153 |
0.0000 |
|
0.5007 |
-1.7835 |
0.0000 |
| C5 |
-1.0781 |
2.8231 |
0.0000 |
|
1.9241 |
-2.3302 |
0.0000 |
| H6 |
0.8845 |
-3.1115 |
0.0000 |
|
-2.2704 |
2.3041 |
0.0000 |
| H7 |
-0.8001 |
-1.2812 |
0.8870 |
|
-1.5092 |
-0.0641 |
0.8870 |
| H8 |
-0.8001 |
-1.2812 |
-0.8870 |
|
-1.5092 |
-0.0641 |
-0.8870 |
| H9 |
0.5976 |
0.7940 |
-0.8779 |
|
0.9855 |
0.1282 |
-0.8779 |
| H10 |
0.5976 |
0.7940 |
0.8779 |
|
0.9855 |
0.1282 |
0.8779 |
| H11 |
-1.9025 |
1.0347 |
0.8764 |
|
-0.0383 |
-2.1653 |
0.8764 |
| H12 |
-1.9025 |
1.0347 |
-0.8764 |
|
-0.0383 |
-2.1653 |
-0.8764 |
| H13 |
-2.0260 |
3.3686 |
0.0000 |
|
1.9310 |
-3.4239 |
0.0000 |
| H14 |
-0.5144 |
3.1418 |
0.8826 |
|
2.4794 |
-1.9971 |
0.8826 |
| H15 |
-0.5144 |
3.1418 |
-0.8826 |
|
2.4794 |
-1.9971 |
-0.8826 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8339 |
2.7461 |
4.1540 |
5.2843 |
1.3511 |
2.4226 |
2.4226 |
2.8979 |
2.8979 |
4.4600 |
4.4600 |
6.2356 |
5.4159 |
5.4159 |
| C2 |
1.8339 |
|
1.5227 |
2.5369 |
3.9004 |
2.4029 |
1.0929 |
1.0929 |
2.1512 |
2.1512 |
2.7621 |
2.7621 |
4.7078 |
4.2294 |
4.2294 |
| C3 |
2.7461 |
1.5227 |
|
1.5281 |
2.5433 |
3.7372 |
2.1609 |
2.1609 |
1.0969 |
1.0969 |
2.1570 |
2.1570 |
3.4960 |
2.8142 |
2.8142 |
| C4 |
4.1540 |
2.5369 |
1.5281 |
|
1.5247 |
4.9384 |
2.7898 |
2.7898 |
2.1588 |
2.1588 |
1.0974 |
1.0974 |
2.1764 |
2.1771 |
2.1771 |
| C5 |
5.2843 |
3.9004 |
2.5433 |
1.5247 |
| 6.2507 |
4.2082 |
4.2082 |
2.7741 |
2.7741 |
2.1555 |
2.1555 |
1.0937 |
1.0946 |
1.0946 |
| H6 |
1.3511 |
2.4029 |
3.7372 |
4.9384 |
6.2507 |
| 2.6409 |
2.6409 |
4.0132 |
4.0132 |
5.0721 |
5.0721 |
7.1037 |
6.4684 |
6.4684 |
| H7 |
2.4226 |
1.0929 |
2.1609 |
2.7898 |
4.2082 |
2.6409 |
| 1.7740 |
3.0618 |
2.5020 |
2.5649 |
3.1126 |
4.8898 |
4.4323 |
4.7724 |
| H8 |
2.4226 |
1.0929 |
2.1609 |
2.7898 |
4.2082 |
2.6409 |
1.7740 |
| 2.5020 |
3.0618 |
3.1126 |
2.5649 |
4.8898 |
4.7724 |
4.4323 |
| H9 |
2.8979 |
2.1512 |
1.0969 |
2.1588 |
2.7741 |
4.0132 |
3.0618 |
2.5020 |
| 1.7557 |
3.0636 |
2.5116 |
3.7792 |
3.1381 |
2.5978 |
| H10 |
2.8979 |
2.1512 |
1.0969 |
2.1588 |
2.7741 |
4.0132 |
2.5020 |
3.0618 |
1.7557 |
| 2.5116 |
3.0636 |
3.7792 |
2.5978 |
3.1381 |
| H11 |
4.4600 |
2.7621 |
2.1570 |
1.0974 |
2.1555 |
5.0721 |
2.5649 |
3.1126 |
3.0636 |
2.5116 |
| 1.7528 |
2.4960 |
2.5233 |
3.0758 |
| H12 |
4.4600 |
2.7621 |
2.1570 |
1.0974 |
2.1555 |
5.0721 |
3.1126 |
2.5649 |
2.5116 |
3.0636 |
1.7528 |
| 2.4960 |
3.0758 |
2.5233 |
| H13 |
6.2356 |
4.7078 |
3.4960 |
2.1764 |
1.0937 |
7.1037 |
4.8898 |
4.8898 |
3.7792 |
3.7792 |
2.4960 |
2.4960 |
| 1.7651 |
1.7651 |
| H14 |
5.4159 |
4.2294 |
2.8142 |
2.1771 |
1.0946 |
6.4684 |
4.4323 |
4.7724 |
3.1381 |
2.5978 |
2.5233 |
3.0758 |
1.7651 |
| 1.7651 |
| H15 |
5.4159 |
4.2294 |
2.8142 |
2.1771 |
1.0946 |
6.4684 |
4.7724 |
4.4323 |
2.5978 |
3.1381 |
3.0758 |
2.5233 |
1.7651 |
1.7651 |
|
Maximum atom distance is 7.1037Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
109.447 |
|
C2 |
C3 |
C4 |
112.524 |
|
C3 |
C4 |
C5 |
112.840 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H7 |
109.095 |
|
S1 |
C2 |
H8 |
109.095 |
|
C2 |
S1 |
H6 |
96.785 |
|
C2 |
C3 |
H9 |
109.339 |
|
C2 |
C3 |
H10 |
109.339 |
|
C3 |
C2 |
H7 |
110.335 |
|
C3 |
C2 |
H8 |
110.335 |
|
C3 |
C4 |
H11 |
109.393 |
|
C3 |
C4 |
H12 |
109.393 |
|
C4 |
C3 |
H9 |
109.561 |
|
C4 |
C3 |
H10 |
109.561 |
|
C4 |
C5 |
H13 |
111.375 |
|
C4 |
C5 |
H14 |
111.373 |
|
C4 |
C5 |
H15 |
111.373 |
|
C5 |
C4 |
H11 |
109.496 |
|
C5 |
C4 |
H12 |
109.496 |
|
H7 |
C2 |
H8 |
108.504 |
|
H9 |
C3 |
H10 |
106.326 |
|
H11 |
C4 |
H12 |
105.992 |
|
H13 |
C5 |
H14 |
107.524 |
|
H13 |
C5 |
H15 |
107.524 |
|
H14 |
C5 |
H15 |
107.462 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.