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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 C4H6OS (Dihydro-3-(2H)-thiophenone)
1A C1
1910171554
InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2 INChIKey=DSXFPRKPFJRPIB-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1891 |
-0.0893 |
-0.0192 |
|
1.1907 |
-0.0659 |
-0.0103 |
| C2 |
-0.5207 |
1.2735 |
-0.2474 |
|
0.4971 |
1.2816 |
-0.2541 |
| H3 |
-1.1275 |
2.0619 |
0.2047 |
|
1.0850 |
2.0854 |
0.1958 |
| H4 |
-0.4808 |
1.4376 |
-1.3333 |
|
0.4617 |
1.4362 |
-1.3415 |
| C5 |
0.9061 |
1.2037 |
0.3142 |
|
-0.9320 |
1.1879 |
0.2982 |
| H6 |
0.9099 |
1.3359 |
1.3997 |
|
-0.9460 |
1.3287 |
1.3826 |
| H7 |
1.5724 |
1.9379 |
-0.1411 |
|
-1.6094 |
1.9051 |
-0.1676 |
| C8 |
-0.1327 |
-1.2189 |
0.1045 |
|
0.1560 |
-1.2152 |
0.1152 |
| S9 |
1.5301 |
-0.4890 |
-0.1189 |
|
-1.5193 |
-0.5202 |
-0.1255 |
| H10 |
-0.3253 |
-1.9769 |
-0.6601 |
|
0.3690 |
-1.9753 |
-0.6418 |
| O11 |
-2.3964 |
-0.2869 |
0.0541 |
|
2.4011 |
-0.2389 |
0.0729 |
| H12 |
-0.2418 |
-1.6899 |
1.0880 |
|
0.2675 |
-1.6760 |
1.1032 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
S9 |
H10 |
O11 |
H12 |
| C1 |
|
1.5350 |
2.1637 |
2.1354 |
2.4846 |
2.9070 |
3.4279 |
1.5515 |
2.7502 |
2.1725 |
1.2255 |
2.1645 |
| C2 |
1.5350 |
|
1.0928 |
1.0990 |
1.5349 |
2.1825 |
2.1986 |
2.5469 |
2.7071 |
3.2823 |
2.4585 |
3.2623 |
| H3 |
2.1637 |
1.0928 |
| 1.7814 |
2.2100 |
2.4710 |
2.7248 |
3.4298 |
3.6979 |
4.2075 |
2.6739 |
3.9548 |
| H4 |
2.1354 |
1.0990 |
1.7814 |
| 2.1663 |
3.0682 |
2.4264 |
3.0406 |
3.0381 |
3.4837 |
2.9271 |
3.9624 |
| C5 |
2.4846 |
1.5349 |
2.2100 |
2.1663 |
|
1.0935 |
1.0910 |
2.6443 |
1.8553 |
3.5471 |
3.6326 |
3.2076 |
| H6 |
2.9070 |
2.1825 |
2.4710 |
3.0682 |
1.0935 |
| 1.7820 |
3.0482 |
2.4538 |
4.0918 |
3.9212 |
3.2525 |
| H7 |
3.4279 |
2.1986 |
2.7248 |
2.4264 |
1.0910 |
1.7820 |
| 3.5963 |
2.4274 |
4.3814 |
4.5540 |
4.2382 |
| C8 |
1.5515 |
2.5469 |
3.4298 |
3.0406 |
2.6443 |
3.0482 |
3.5963 |
| 1.8296 |
1.0937 |
2.4486 |
1.0958 |
| S9 |
2.7502 |
2.7071 |
3.6979 |
3.0381 |
1.8553 |
2.4538 |
2.4274 |
1.8296 |
| 2.4391 |
3.9355 |
2.4573 |
| H10 |
2.1725 |
3.2823 |
4.2075 |
3.4837 |
3.5471 |
4.0918 |
4.3814 |
1.0937 |
2.4391 |
| 2.7668 |
1.7734 |
| O11 |
1.2255 |
2.4585 |
2.6739 |
2.9271 |
3.6326 |
3.9212 |
4.5540 |
2.4486 |
3.9355 |
2.7668 |
| 2.7712 |
| H12 |
2.1645 |
3.2623 |
3.9548 |
3.9624 |
3.2076 |
3.2525 |
4.2382 |
1.0958 |
2.4573 |
1.7734 |
2.7712 |
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Maximum atom distance is 4.5540Å
between atoms H7 and O11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
108.061 |
|
C1 |
C8 |
S9 |
108.579 |
|
C2 |
C1 |
C8 |
111.207 |
|
C2 |
C1 |
O11 |
125.521 |
|
C2 |
C5 |
S9 |
105.586 |
|
C5 |
S9 |
C8 |
91.709 |
|
C8 |
C1 |
O11 |
123.271 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H3 |
109.709 |
|
C1 |
C2 |
H4 |
107.171 |
|
C1 |
C8 |
H10 |
109.201 |
|
C1 |
C8 |
H12 |
108.461 |
|
C2 |
C5 |
H6 |
111.155 |
|
C2 |
C5 |
H7 |
112.606 |
|
H3 |
C2 |
H4 |
108.735 |
|
H3 |
C2 |
C5 |
113.430 |
|
H4 |
C2 |
C5 |
109.550 |
|
H6 |
C5 |
H7 |
109.318 |
|
H6 |
C5 |
S9 |
109.933 |
|
H7 |
C5 |
S9 |
108.129 |
|
S9 |
C8 |
H10 |
110.560 |
|
S9 |
C8 |
H12 |
111.808 |
|
H10 |
C8 |
H12 |
108.181 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.