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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 C5H12S (1-Pentanethiol)
1A' C1
1910171554
InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3 INChIKey=ZRKMQKLGEQPLNS-UHFFFAOYSA-N
HF/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-2.4376 |
1.6478 |
0.0000 |
|
-2.9327 |
0.2371 |
0.0000 |
| H2 |
-3.6730 |
1.1319 |
0.0000 |
|
-3.7551 |
-0.8194 |
0.0000 |
| C3 |
-1.4993 |
0.0690 |
0.0000 |
|
-1.3397 |
-0.6768 |
0.0000 |
| H4 |
-1.7761 |
-0.5003 |
0.8844 |
|
-1.3009 |
-1.3086 |
0.8844 |
| H5 |
-1.7761 |
-0.5003 |
-0.8844 |
|
-1.3009 |
-1.3086 |
-0.8844 |
| C6 |
0.0000 |
0.3572 |
0.0000 |
|
-0.1756 |
0.3111 |
0.0000 |
| H7 |
0.2508 |
0.9578 |
-0.8768 |
|
-0.2523 |
0.9574 |
-0.8768 |
| H8 |
0.2508 |
0.9578 |
0.8768 |
|
-0.2523 |
0.9574 |
0.8768 |
| C9 |
0.8374 |
-0.9233 |
0.0000 |
|
1.1830 |
-0.3925 |
0.0000 |
| H10 |
0.5796 |
-1.5254 |
0.8760 |
|
1.2544 |
-1.0436 |
0.8760 |
| H11 |
0.5796 |
-1.5254 |
-0.8760 |
|
1.2544 |
-1.0436 |
-0.8760 |
| C12 |
2.3425 |
-0.6534 |
0.0000 |
|
2.3612 |
0.5822 |
0.0000 |
| H13 |
2.6002 |
-0.0514 |
0.8751 |
|
2.2897 |
1.2332 |
0.8751 |
| H14 |
2.6002 |
-0.0514 |
-0.8751 |
|
2.2897 |
1.2332 |
-0.8751 |
| C15 |
3.1815 |
-1.9300 |
0.0000 |
|
3.7193 |
-0.1172 |
0.0000 |
| H16 |
2.9727 |
-2.5388 |
0.8820 |
|
3.8366 |
-0.7500 |
0.8820 |
| H17 |
2.9727 |
-2.5388 |
-0.8820 |
|
3.8366 |
-0.7500 |
-0.8820 |
| H18 |
4.2474 |
-1.6986 |
0.0000 |
|
4.5338 |
0.6082 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
H2 |
C3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| S1 |
| 1.3389 |
1.8366 |
2.4154 |
2.4154 |
2.7582 |
2.9108 |
2.9108 |
4.1636 |
4.4654 |
4.4654 |
5.3052 |
5.3881 |
5.3881 |
6.6615 |
6.8976 |
6.8976 |
7.4758 |
| H2 |
1.3389 |
| 2.4196 |
2.6542 |
2.6542 |
3.7538 |
4.0244 |
4.0244 |
4.9566 |
5.0905 |
5.0905 |
6.2749 |
6.4435 |
6.4435 |
7.5074 |
7.6431 |
7.6431 |
8.4110 |
| C3 |
1.8366 |
2.4196 |
|
1.0876 |
1.0876 |
1.5268 |
2.1498 |
2.1498 |
2.5387 |
2.7625 |
2.7625 |
3.9092 |
4.1936 |
4.1936 |
5.0899 |
5.2514 |
5.2514 |
6.0124 |
| H4 |
2.4154 |
2.6542 |
1.0876 |
| 1.7688 |
2.1614 |
3.0555 |
2.4969 |
2.7913 |
2.5690 |
3.1143 |
4.2152 |
4.3992 |
4.7380 |
5.2349 |
5.1678 |
5.4613 |
6.2049 |
| H5 |
2.4154 |
2.6542 |
1.0876 |
1.7688 |
| 2.1614 |
2.4969 |
3.0555 |
2.7913 |
3.1143 |
2.5690 |
4.2152 |
4.7380 |
4.3992 |
5.2349 |
5.4613 |
5.1678 |
6.2049 |
| C6 |
2.7582 |
3.7538 |
1.5268 |
2.1614 |
2.1614 |
|
1.0920 |
1.0920 |
1.5300 |
2.1558 |
2.1558 |
2.5512 |
2.7737 |
2.7737 |
3.9184 |
4.2428 |
4.2428 |
4.7188 |
| H7 |
2.9108 |
4.0244 |
2.1498 |
3.0555 |
2.4969 |
1.0920 |
| 1.7536 |
2.1567 |
3.0572 |
2.5048 |
2.7820 |
3.0995 |
2.5569 |
4.2068 |
4.7674 |
4.4311 |
4.8783 |
| H8 |
2.9108 |
4.0244 |
2.1498 |
2.4969 |
3.0555 |
1.0920 |
1.7536 |
| 2.1567 |
2.5048 |
3.0572 |
2.7820 |
2.5569 |
3.0995 |
4.2068 |
4.4311 |
4.7674 |
4.8783 |
| C9 |
4.1636 |
4.9566 |
2.5387 |
2.7913 |
2.7913 |
1.5300 |
2.1567 |
2.1567 |
|
1.0938 |
1.0938 |
1.5291 |
2.1526 |
2.1526 |
2.5512 |
2.8191 |
2.8191 |
3.4971 |
| H10 |
4.4654 |
5.0905 |
2.7625 |
2.5690 |
3.1143 |
2.1558 |
3.0572 |
2.5048 |
1.0938 |
| 1.7520 |
2.1531 |
2.5011 |
3.0532 |
2.7751 |
2.5988 |
3.1376 |
3.7750 |
| H11 |
4.4654 |
5.0905 |
2.7625 |
3.1143 |
2.5690 |
2.1558 |
2.5048 |
3.0572 |
1.0938 |
1.7520 |
| 2.1531 |
3.0532 |
2.5011 |
2.7751 |
3.1376 |
2.5988 |
3.7750 |
| C12 |
5.3052 |
6.2749 |
3.9092 |
4.2152 |
4.2152 |
2.5512 |
2.7820 |
2.7820 |
1.5291 |
2.1531 |
2.1531 |
|
1.0930 |
1.0930 |
1.5277 |
2.1748 |
2.1748 |
2.1728 |
| H13 |
5.3881 |
6.4435 |
4.1936 |
4.3992 |
4.7380 |
2.7737 |
3.0995 |
2.5569 |
2.1526 |
2.5011 |
3.0532 |
1.0930 |
| 1.7502 |
2.1525 |
2.5151 |
3.0681 |
2.4885 |
| H14 |
5.3881 |
6.4435 |
4.1936 |
4.7380 |
4.3992 |
2.7737 |
2.5569 |
3.0995 |
2.1526 |
3.0532 |
2.5011 |
1.0930 |
1.7502 |
| 2.1525 |
3.0681 |
2.5151 |
2.4885 |
| C15 |
6.6615 |
7.5074 |
5.0899 |
5.2349 |
5.2349 |
3.9184 |
4.2068 |
4.2068 |
2.5512 |
2.7751 |
2.7751 |
1.5277 |
2.1525 |
2.1525 |
|
1.0919 |
1.0919 |
1.0907 |
| H16 |
6.8976 |
7.6431 |
5.2514 |
5.1678 |
5.4613 |
4.2428 |
4.7674 |
4.4311 |
2.8191 |
2.5988 |
3.1376 |
2.1748 |
2.5151 |
3.0681 |
1.0919 |
| 1.7640 |
1.7632 |
| H17 |
6.8976 |
7.6431 |
5.2514 |
5.4613 |
5.1678 |
4.2428 |
4.4311 |
4.7674 |
2.8191 |
3.1376 |
2.5988 |
2.1748 |
3.0681 |
2.5151 |
1.0919 |
1.7640 |
| 1.7632 |
| H18 |
7.4758 |
8.4110 |
6.0124 |
6.2049 |
6.2049 |
4.7188 |
4.8783 |
4.8783 |
3.4971 |
3.7750 |
3.7750 |
2.1728 |
2.4885 |
2.4885 |
1.0907 |
1.7632 |
1.7632 |
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Maximum atom distance is 8.4110Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
C6 |
109.842 |
|
C3 |
C6 |
C9 |
112.304 |
|
C6 |
C9 |
C12 |
113.018 |
|
C9 |
C12 |
C15 |
113.150 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H4 |
108.663 |
|
S1 |
C3 |
H5 |
108.663 |
|
H2 |
S1 |
C3 |
98.056 |
|
C3 |
C6 |
H7 |
109.232 |
|
C3 |
C6 |
H8 |
109.232 |
|
H4 |
C3 |
H5 |
108.813 |
|
H4 |
C3 |
C6 |
110.407 |
|
H5 |
C3 |
C6 |
110.407 |
|
C6 |
C9 |
H10 |
109.373 |
|
C6 |
C9 |
H11 |
109.373 |
|
H7 |
C6 |
H8 |
106.827 |
|
H7 |
C6 |
C9 |
109.547 |
|
H8 |
C6 |
C9 |
109.547 |
|
C9 |
C12 |
H13 |
109.224 |
|
C9 |
C12 |
H14 |
109.224 |
|
H10 |
C9 |
H11 |
106.427 |
|
H10 |
C9 |
C12 |
109.218 |
|
H11 |
C9 |
C12 |
109.218 |
|
C12 |
C15 |
H16 |
111.152 |
|
C12 |
C15 |
H17 |
111.152 |
|
C12 |
C15 |
H18 |
111.064 |
|
H13 |
C12 |
H14 |
106.384 |
|
H13 |
C12 |
C15 |
109.317 |
|
H14 |
C12 |
C15 |
109.317 |
|
H16 |
C15 |
H17 |
107.764 |
|
H16 |
C15 |
H18 |
107.773 |
|
H17 |
C15 |
H18 |
107.773 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.