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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
B3LYPultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.3896 |
-1.8707 |
0.0000 |
|
-0.9400 |
2.1323 |
0.0000 |
| C2 |
-0.2379 |
-0.9828 |
0.0000 |
|
-0.9720 |
0.2787 |
0.0000 |
| C3 |
0.0000 |
0.5269 |
0.0000 |
|
0.4581 |
-0.2603 |
0.0000 |
| C4 |
-1.3111 |
1.3241 |
0.0000 |
|
0.5035 |
-1.7940 |
0.0000 |
| C5 |
-1.0867 |
2.8391 |
0.0000 |
|
1.9316 |
-2.3474 |
0.0000 |
| H6 |
0.8912 |
-3.1323 |
0.0000 |
|
-2.2831 |
2.3223 |
0.0000 |
| H7 |
-0.8023 |
-1.2820 |
0.8921 |
|
-1.5110 |
-0.0643 |
0.8921 |
| H8 |
-0.8023 |
-1.2820 |
-0.8921 |
|
-1.5110 |
-0.0643 |
-0.8921 |
| H9 |
0.5974 |
0.8028 |
-0.8830 |
|
0.9931 |
0.1228 |
-0.8830 |
| H10 |
0.5974 |
0.8028 |
0.8830 |
|
0.9931 |
0.1228 |
0.8830 |
| H11 |
-1.9086 |
1.0417 |
0.8815 |
|
-0.0372 |
-2.1740 |
0.8815 |
| H12 |
-1.9086 |
1.0417 |
-0.8815 |
|
-0.0372 |
-2.1740 |
-0.8815 |
| H13 |
-2.0420 |
3.3821 |
0.0000 |
|
1.9318 |
-3.4462 |
0.0000 |
| H14 |
-0.5205 |
3.1566 |
0.8880 |
|
2.4873 |
-2.0120 |
0.8880 |
| H15 |
-0.5205 |
3.1566 |
-0.8880 |
|
2.4873 |
-2.0120 |
-0.8880 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8540 |
2.7712 |
4.1833 |
5.3211 |
1.3565 |
2.4386 |
2.4386 |
2.9249 |
2.9249 |
4.4874 |
4.4874 |
6.2744 |
5.4508 |
5.4508 |
| C2 |
1.8540 |
|
1.5283 |
2.5443 |
3.9150 |
2.4281 |
1.0972 |
1.0972 |
2.1600 |
2.1600 |
2.7689 |
2.7689 |
4.7230 |
4.2430 |
4.2430 |
| C3 |
2.7712 |
1.5283 |
|
1.5344 |
2.5548 |
3.7662 |
2.1706 |
2.1706 |
1.1012 |
1.1012 |
2.1644 |
2.1644 |
3.5103 |
2.8240 |
2.8240 |
| C4 |
4.1833 |
2.5443 |
1.5344 |
|
1.5316 |
4.9709 |
2.8011 |
2.8011 |
2.1665 |
2.1665 |
1.1017 |
1.1017 |
2.1840 |
2.1844 |
2.1844 |
| C5 |
5.3211 |
3.9150 |
2.5548 |
1.5316 |
| 6.2905 |
4.2261 |
4.2261 |
2.7861 |
2.7861 |
2.1640 |
2.1640 |
1.0988 |
1.1000 |
1.1000 |
| H6 |
1.3565 |
2.4281 |
3.7662 |
4.9709 |
6.2905 |
| 2.6623 |
2.6623 |
4.0437 |
4.0437 |
5.1028 |
5.1028 |
7.1443 |
6.5063 |
6.5063 |
| H7 |
2.4386 |
1.0972 |
2.1706 |
2.8011 |
4.2261 |
2.6623 |
| 1.7842 |
3.0751 |
2.5111 |
2.5736 |
3.1255 |
4.9078 |
4.4475 |
4.7905 |
| H8 |
2.4386 |
1.0972 |
2.1706 |
2.8011 |
4.2261 |
2.6623 |
1.7842 |
| 2.5111 |
3.0751 |
3.1255 |
2.5736 |
4.9078 |
4.7905 |
4.4475 |
| H9 |
2.9249 |
2.1600 |
1.1012 |
2.1665 |
2.7861 |
4.0437 |
3.0751 |
2.5111 |
| 1.7660 |
3.0741 |
2.5173 |
3.7946 |
3.1506 |
2.6058 |
| H10 |
2.9249 |
2.1600 |
1.1012 |
2.1665 |
2.7861 |
4.0437 |
2.5111 |
3.0751 |
1.7660 |
| 2.5173 |
3.0741 |
3.7946 |
2.6058 |
3.1506 |
| H11 |
4.4874 |
2.7689 |
2.1644 |
1.1017 |
2.1640 |
5.1028 |
2.5736 |
3.1255 |
3.0741 |
2.5173 |
| 1.7630 |
2.5045 |
2.5297 |
3.0871 |
| H12 |
4.4874 |
2.7689 |
2.1644 |
1.1017 |
2.1640 |
5.1028 |
3.1255 |
2.5736 |
2.5173 |
3.0741 |
1.7630 |
| 2.5045 |
3.0871 |
2.5297 |
| H13 |
6.2744 |
4.7230 |
3.5103 |
2.1840 |
1.0988 |
7.1443 |
4.9078 |
4.9078 |
3.7946 |
3.7946 |
2.5045 |
2.5045 |
| 1.7760 |
1.7760 |
| H14 |
5.4508 |
4.2430 |
2.8240 |
2.1844 |
1.1000 |
6.5063 |
4.4475 |
4.7905 |
3.1506 |
2.6058 |
2.5297 |
3.0871 |
1.7760 |
| 1.7760 |
| H15 |
5.4508 |
4.2430 |
2.8240 |
2.1844 |
1.1000 |
6.5063 |
4.7905 |
4.4475 |
2.6058 |
3.1506 |
3.0871 |
2.5297 |
1.7760 |
1.7760 |
|
Maximum atom distance is 7.1443Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
109.660 |
|
C2 |
C3 |
C4 |
112.344 |
|
C3 |
C4 |
C5 |
112.876 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H7 |
108.722 |
|
S1 |
C2 |
H8 |
108.722 |
|
C2 |
S1 |
H6 |
97.061 |
|
C2 |
C3 |
H9 |
109.386 |
|
C2 |
C3 |
H10 |
109.386 |
|
C3 |
C2 |
H7 |
110.451 |
|
C3 |
C2 |
H8 |
110.451 |
|
C3 |
C4 |
H11 |
109.284 |
|
C3 |
C4 |
H12 |
109.284 |
|
C4 |
C3 |
H9 |
109.473 |
|
C4 |
C3 |
H10 |
109.473 |
|
C4 |
C5 |
H13 |
111.192 |
|
C4 |
C5 |
H14 |
111.158 |
|
C4 |
C5 |
H15 |
111.158 |
|
C5 |
C4 |
H11 |
109.448 |
|
C5 |
C4 |
H12 |
109.448 |
|
H7 |
C2 |
H8 |
108.791 |
|
H9 |
C3 |
H10 |
106.612 |
|
H11 |
C4 |
H12 |
106.285 |
|
H13 |
C5 |
H14 |
107.750 |
|
H13 |
C5 |
H15 |
107.750 |
|
H14 |
C5 |
H15 |
107.664 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.