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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
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1864 |
-0.0840 |
-0.0107 |
|
1.1879 |
-0.0600 |
-0.0020 |
| C2 |
-0.5164 |
1.2862 |
-0.1978 |
|
0.4916 |
1.2948 |
-0.2047 |
| H3 |
-1.1099 |
2.0594 |
0.3161 |
|
1.0659 |
2.0839 |
0.3069 |
| H4 |
-0.5372 |
1.5103 |
-1.2803 |
|
0.5153 |
1.5107 |
-1.2888 |
| C5 |
0.9325 |
1.1951 |
0.2933 |
|
-0.9585 |
1.1782 |
0.2774 |
| H6 |
0.9940 |
1.3493 |
1.3839 |
|
-1.0305 |
1.3399 |
1.3663 |
| H7 |
1.5994 |
1.9201 |
-0.1960 |
|
-1.6365 |
1.8857 |
-0.2222 |
| C8 |
-0.1444 |
-1.2137 |
0.1585 |
|
0.1678 |
-1.2092 |
0.1693 |
| S9 |
1.5135 |
-0.5020 |
-0.1446 |
|
-1.5020 |
-0.5337 |
-0.1506 |
| H10 |
-0.3578 |
-2.0251 |
-0.5541 |
|
0.4024 |
-2.0217 |
-0.5353 |
| O11 |
-2.3849 |
-0.2821 |
0.0005 |
|
2.3900 |
-0.2337 |
0.0187 |
| H12 |
-0.2366 |
-1.6267 |
1.1793 |
|
0.2613 |
-1.6122 |
1.1939 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
S9 |
H10 |
O11 |
H12 |
| C1 |
|
1.5367 |
2.1695 |
2.1390 |
2.4937 |
2.9586 |
3.4369 |
1.5462 |
2.7353 |
2.1794 |
1.2147 |
2.1675 |
| C2 |
1.5367 |
|
1.1019 |
1.1057 |
1.5326 |
2.1879 |
2.2088 |
2.5524 |
2.7057 |
3.3342 |
2.4474 |
3.2342 |
| H3 |
2.1695 |
1.1019 |
| 1.7827 |
2.2179 |
2.4639 |
2.7608 |
3.4161 |
3.6953 |
4.2433 |
2.6847 |
3.8853 |
| H4 |
2.1390 |
1.1057 |
1.7827 |
| 2.1761 |
3.0770 |
2.4308 |
3.1055 |
3.0894 |
3.6136 |
2.8752 |
3.9976 |
| C5 |
2.4937 |
1.5326 |
2.2179 |
2.1761 |
|
1.1032 |
1.0999 |
2.6419 |
1.8464 |
3.5710 |
3.6431 |
3.1803 |
| H6 |
2.9586 |
2.1879 |
2.4639 |
3.0770 |
1.1032 |
| 1.7856 |
3.0604 |
2.4564 |
4.1194 |
3.9990 |
3.2270 |
| H7 |
3.4369 |
2.2088 |
2.7608 |
2.4308 |
1.0999 |
1.7856 |
| 3.6038 |
2.4242 |
4.4185 |
4.5566 |
4.2240 |
| C8 |
1.5462 |
2.5524 |
3.4161 |
3.1055 |
2.6419 |
3.0604 |
3.6038 |
| 1.8294 |
1.1008 |
2.4316 |
1.1050 |
| S9 |
2.7353 |
2.7057 |
3.6953 |
3.0894 |
1.8464 |
2.4564 |
2.4242 |
1.8294 |
| 2.4472 |
3.9072 |
2.4658 |
| H10 |
2.1794 |
3.3342 |
4.2433 |
3.6136 |
3.5710 |
4.1194 |
4.4185 |
1.1008 |
2.4472 |
| 2.7303 |
1.7827 |
| O11 |
1.2147 |
2.4474 |
2.6847 |
2.8752 |
3.6431 |
3.9990 |
4.5566 |
2.4316 |
3.9072 |
2.7303 |
| 2.7951 |
| H12 |
2.1675 |
3.2342 |
3.8853 |
3.9976 |
3.1803 |
3.2270 |
4.2240 |
1.1050 |
2.4658 |
1.7827 |
2.7951 |
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Maximum atom distance is 4.5566Å
between atoms H7 and O11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
108.673 |
|
C1 |
C8 |
S9 |
107.965 |
|
C2 |
C1 |
C8 |
111.772 |
|
C2 |
C1 |
O11 |
125.215 |
|
C2 |
C5 |
S9 |
106.031 |
|
C5 |
S9 |
C8 |
91.897 |
|
C8 |
C1 |
O11 |
123.012 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H3 |
109.514 |
|
C1 |
C2 |
H4 |
106.961 |
|
C1 |
C8 |
H10 |
109.696 |
|
C1 |
C8 |
H12 |
108.540 |
|
C2 |
C5 |
H6 |
111.168 |
|
C2 |
C5 |
H7 |
113.050 |
|
H3 |
C2 |
H4 |
107.715 |
|
H3 |
C2 |
C5 |
113.677 |
|
H4 |
C2 |
C5 |
110.089 |
|
H6 |
C5 |
H7 |
108.286 |
|
H6 |
C5 |
S9 |
110.207 |
|
H7 |
C5 |
S9 |
108.035 |
|
S9 |
C8 |
H10 |
110.802 |
|
S9 |
C8 |
H12 |
111.969 |
|
H10 |
C8 |
H12 |
107.835 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.