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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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.
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.