return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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
Maximum atom distance is 8.4110Å between atoms H2 and H18.
picture of 1-Pentanethiol
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.