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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
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.3927 |
-1.8434 |
0.0000 |
|
-0.9166 |
2.1208 |
0.0000 |
| C2 |
-0.2236 |
-0.9874 |
0.0000 |
|
-0.9692 |
0.2925 |
0.0000 |
| C3 |
0.0000 |
0.5230 |
0.0000 |
|
0.4549 |
-0.2580 |
0.0000 |
| C4 |
-1.3170 |
1.3014 |
0.0000 |
|
0.4824 |
-1.7876 |
0.0000 |
| C5 |
-1.1002 |
2.8144 |
0.0000 |
|
1.9055 |
-2.3453 |
0.0000 |
| H6 |
0.9045 |
-3.0964 |
0.0000 |
|
-2.2473 |
2.3141 |
0.0000 |
| H7 |
-0.7922 |
-1.2797 |
0.8870 |
|
-1.5040 |
-0.0579 |
0.8870 |
| H8 |
-0.7922 |
-1.2797 |
-0.8870 |
|
-1.5040 |
-0.0579 |
-0.8870 |
| H9 |
0.5917 |
0.8039 |
-0.8804 |
|
0.9912 |
0.1181 |
-0.8804 |
| H10 |
0.5917 |
0.8039 |
0.8804 |
|
0.9912 |
0.1181 |
0.8804 |
| H11 |
-1.9081 |
1.0136 |
0.8790 |
|
-0.0595 |
-2.1597 |
0.8790 |
| H12 |
-1.9081 |
1.0136 |
-0.8790 |
|
-0.0595 |
-2.1597 |
-0.8790 |
| H13 |
-2.0536 |
3.3516 |
0.0000 |
|
1.9025 |
-3.4396 |
0.0000 |
| H14 |
-0.5363 |
3.1281 |
0.8849 |
|
2.4565 |
-2.0094 |
0.8849 |
| H15 |
-0.5363 |
3.1281 |
-0.8849 |
|
2.4565 |
-2.0094 |
-0.8849 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8290 |
2.7458 |
4.1512 |
5.2830 |
1.3447 |
2.4246 |
2.4246 |
2.9026 |
2.9026 |
4.4531 |
4.4531 |
6.2343 |
5.4055 |
5.4055 |
| C2 |
1.8290 |
|
1.5268 |
2.5365 |
3.9015 |
2.3917 |
1.0934 |
1.0934 |
2.1560 |
2.1560 |
2.7593 |
2.7593 |
4.7091 |
4.2211 |
4.2211 |
| C3 |
2.7458 |
1.5268 |
|
1.5298 |
2.5419 |
3.7306 |
2.1596 |
2.1596 |
1.0973 |
1.0973 |
2.1573 |
2.1573 |
3.4955 |
2.8031 |
2.8031 |
| C4 |
4.1512 |
2.5365 |
1.5298 |
|
1.5285 |
4.9270 |
2.7793 |
2.7793 |
2.1600 |
2.1600 |
1.0976 |
1.0976 |
2.1785 |
2.1747 |
2.1747 |
| C5 |
5.2830 |
3.9015 |
2.5419 |
1.5285 |
| 6.2415 |
4.2004 |
4.2004 |
2.7712 |
2.7712 |
2.1606 |
2.1606 |
1.0943 |
1.0952 |
1.0952 |
| H6 |
1.3447 |
2.3917 |
3.7306 |
4.9270 |
6.2415 |
| 2.6392 |
2.6392 |
4.0106 |
4.0106 |
5.0571 |
5.0571 |
7.0941 |
6.4500 |
6.4500 |
| H7 |
2.4246 |
1.0934 |
2.1596 |
2.7793 |
4.2004 |
2.6392 |
| 1.7739 |
3.0627 |
2.5014 |
2.5504 |
3.1021 |
4.8813 |
4.4152 |
4.7575 |
| H8 |
2.4246 |
1.0934 |
2.1596 |
2.7793 |
4.2004 |
2.6392 |
1.7739 |
| 2.5014 |
3.0627 |
3.1021 |
2.5504 |
4.8813 |
4.7575 |
4.4152 |
| H9 |
2.9026 |
2.1560 |
1.0973 |
2.1600 |
2.7712 |
4.0106 |
3.0627 |
2.5014 |
| 1.7607 |
3.0640 |
2.5085 |
3.7767 |
3.1289 |
2.5834 |
| H10 |
2.9026 |
2.1560 |
1.0973 |
2.1600 |
2.7712 |
4.0106 |
2.5014 |
3.0627 |
1.7607 |
| 2.5085 |
3.0640 |
3.7767 |
2.5834 |
3.1289 |
| H11 |
4.4531 |
2.7593 |
2.1573 |
1.0976 |
2.1606 |
5.0571 |
2.5504 |
3.1021 |
3.0640 |
2.5085 |
| 1.7580 |
2.5020 |
2.5205 |
3.0764 |
| H12 |
4.4531 |
2.7593 |
2.1573 |
1.0976 |
2.1606 |
5.0571 |
3.1021 |
2.5504 |
2.5085 |
3.0640 |
1.7580 |
| 2.5020 |
3.0764 |
2.5205 |
| H13 |
6.2343 |
4.7091 |
3.4955 |
2.1785 |
1.0943 |
7.0941 |
4.8813 |
4.8813 |
3.7767 |
3.7767 |
2.5020 |
2.5020 |
| 1.7707 |
1.7707 |
| H14 |
5.4055 |
4.2211 |
2.8031 |
2.1747 |
1.0952 |
6.4500 |
4.4152 |
4.7575 |
3.1289 |
2.5834 |
2.5205 |
3.0764 |
1.7707 |
| 1.7698 |
| H15 |
5.4055 |
4.2211 |
2.8031 |
2.1747 |
1.0952 |
6.4500 |
4.7575 |
4.4152 |
2.5834 |
3.1289 |
3.0764 |
2.5205 |
1.7707 |
1.7698 |
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Maximum atom distance is 7.0941Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
109.488 |
|
C2 |
C3 |
C4 |
112.165 |
|
C3 |
C4 |
C5 |
112.432 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H7 |
109.537 |
|
S1 |
C2 |
H8 |
109.537 |
|
C2 |
S1 |
H6 |
96.617 |
|
C2 |
C3 |
H9 |
109.406 |
|
C2 |
C3 |
H10 |
109.406 |
|
C3 |
C2 |
H7 |
109.918 |
|
C3 |
C2 |
H8 |
109.918 |
|
C3 |
C4 |
H11 |
109.278 |
|
C3 |
C4 |
H12 |
109.278 |
|
C4 |
C3 |
H9 |
109.506 |
|
C4 |
C3 |
H10 |
109.506 |
|
C4 |
C5 |
H13 |
111.245 |
|
C4 |
C5 |
H14 |
110.887 |
|
C4 |
C5 |
H15 |
110.887 |
|
C5 |
C4 |
H11 |
109.628 |
|
C5 |
C4 |
H12 |
109.628 |
|
H7 |
C2 |
H8 |
108.424 |
|
H9 |
C3 |
H10 |
106.702 |
|
H11 |
C4 |
H12 |
106.415 |
|
H13 |
C5 |
H14 |
107.942 |
|
H13 |
C5 |
H15 |
107.942 |
|
H14 |
C5 |
H15 |
107.795 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.