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 C5H10S (Cyclopentanethiol) 1A C1

1910171554
InChI=1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2 INChIKey=WVDYBOADDMMFIY-UHFFFAOYSA-N

BLYP/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.5965 1.2173 -0.8052   2.5847 1.2568 -0.7818
H2 -2.3571 1.1613 0.9707   2.3352 1.1870 0.9922
C3 -1.9593 0.7957 0.0004   1.9484 0.8219 0.0173
H4 -2.5108 -1.1862 -0.9010   2.5321 -1.1470 -0.8924
H5 -2.4510 -1.1921 0.8892   2.4613 -1.1644 0.8974
C6 -1.9575 -0.7939 -0.0222   1.9681 -0.7674 -0.0147
H7 -0.1482 -1.4857 -1.1143   0.1750 -1.4769 -1.1220
H8 -0.2437 -2.1321 0.5597   0.2690 -2.1319 0.5487
C9 -0.4387 -1.2386 -0.0700   0.4557 -1.2321 -0.0746
H10 -0.2325 2.1899 0.3584   0.2007 2.1907 0.3727
H11 -0.2077 1.3684 -1.2427   0.1969 1.3784 -1.2333
C12 -0.4521 1.2358 -0.1665   0.4364 1.2427 -0.1564
H13 0.3220 0.0677 1.5348   -0.3323 0.0542 1.5331
C14 0.3798 0.0214 0.4211   -0.3826 0.0138 0.4189
H15 2.5170 1.0603 0.5771   -2.5345 1.0230 0.5676
S16 2.1547 -0.0745 -0.1127   -2.1528 -0.1027 -0.1266
Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 H7 H8 C9 H10 H11 C12 H13 C14 H15 S16
H1 1.7928 1.1103 2.4069 2.9491 2.2508 3.6600 4.3147 3.3508 2.8086 2.4332 2.2376 3.9133 3.4339 5.2993 4.9721
H2 1.7928 1.1106 3.0063 2.3567 2.2289 4.0290 3.9346 3.2438 2.4387 3.0922 2.2199 2.9481 3.0152 4.8910 4.8018
C3 1.1103 1.1106 2.2460 2.2323 1.5898 3.1189 3.4392 2.5408 2.2481 2.2229 1.5790 2.8440 2.4995 4.5210 4.2065
H4 2.4069 3.0063 2.2460 1.7912 1.1101 2.3911 2.8580 2.2332 4.2633 3.4564 3.2625 3.9408 3.4003 5.7018 4.8605
H5 2.9491 2.3567 2.2323 1.7912 1.1103 3.0664 2.4216 2.2297 4.0795 4.0166 3.3174 3.1134 3.1153 5.4637 4.8441
C6 2.2508 2.2289 1.5898 1.1101 1.1103 2.2237 2.2509 1.5833 3.4676 3.0375 2.5312 2.8918 2.5148 4.8804 4.1757
H7 3.6600 4.0290 3.1189 2.3911 3.0664 2.2237 1.7970 1.1117 3.9605 2.8575 2.8978 3.1067 2.2153 4.0553 2.8806
H8 4.3147 3.9346 3.4392 2.8580 2.4216 2.2509 1.7970 1.1104 4.3267 3.9374 3.4516 2.4718 2.2462 4.2206 3.2309
C9 3.3508 3.2438 2.5408 2.2332 2.2297 1.5833 1.1117 1.1104 3.4613 2.8678 2.4763 2.2046 1.5806 3.7999 2.8430
H10 2.8086 2.4387 2.2481 4.2633 4.0795 3.4676 3.9605 4.3267 3.4613 1.7997 1.1109 2.4890 2.2542 2.9805 3.3238
H11 2.4332 3.0922 2.2229 3.4564 4.0166 3.0375 2.8575 3.9374 2.8678 1.7997 1.1115 3.1123 2.2199 3.2910 2.9899
C12 2.2376 2.2199 1.5790 3.2625 3.3174 2.5312 2.8978 3.4516 2.4763 1.1109 1.1115 2.2040 1.5849 3.0657 2.9180
H13 3.9133 2.9481 2.8440 3.9408 3.1134 2.8918 3.1067 2.4718 2.2046 2.4890 3.1123 2.2040 1.1161 2.5924 2.4685
C14 3.4339 3.0152 2.4995 3.4003 3.1153 2.5148 2.2153 2.2462 1.5806 2.2542 2.2199 1.5849 1.1161 2.3815 1.8560
H15 5.2993 4.8910 4.5210 5.7018 5.4637 4.8804 4.0553 4.2206 3.7999 2.9805 3.2910 3.0657 2.5924 2.3815 1.3765
S16 4.9721 4.8018 4.2065 4.8605 4.8441 4.1757 2.8806 3.2309 2.8430 3.3238 2.9899 2.9180 2.4685 1.8560 1.3765
Maximum atom distance is 5.7018Å between atoms H4 and H15.
picture of Cyclopentanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C6 C9 106.399 C3 C12 C14 104.371
C6 C3 C12 106.028 C6 C9 C14 105.275
C9 C14 C12 102.934 C9 C14 S16 111.385
C12 C14 S16 115.773
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C3 H2 107.661 H1 C3 C6 111.715
H1 C3 C12 111.425 H2 C3 C6 109.998
H2 C3 C12 110.028 C3 C6 H4 111.349
C3 C6 H5 110.269 C3 C12 H10 112.219
C3 C12 H11 110.205 H4 C6 H5 107.550
H4 C6 C9 110.793 H5 C6 C9 110.513
C6 C9 H7 109.964 C6 C9 H8 112.166
H7 C9 H8 107.937 H7 C9 C14 109.496
H8 C9 C14 111.981 C9 C14 H13 108.440
H10 C12 H11 108.153 H10 C12 C14 112.285
H11 C12 C14 109.572 C12 C14 H13 108.117
H13 C14 S16 109.797 C14 S16 H15 93.726

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