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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 C4H6S (Thiophene, 2,3-dihydro-)
1A C1
1910171554
InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2 INChIKey=OXBLVCZKDOZZOJ-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 |
-0.0746 |
-1.2704 |
0.1897 |
|
0.1121 |
-1.2675 |
0.1911 |
| H2 |
-0.0565 |
-1.5693 |
1.2510 |
|
0.0955 |
-1.5662 |
1.2525 |
| H3 |
0.1132 |
-2.1597 |
-0.4299 |
|
-0.0439 |
-2.1623 |
-0.4292 |
| C4 |
-1.4067 |
-0.5636 |
-0.1601 |
|
1.4244 |
-0.5203 |
-0.1495 |
| H5 |
-2.2283 |
-0.9606 |
0.4614 |
|
2.2532 |
-0.8916 |
0.4782 |
| H6 |
-1.6849 |
-0.7469 |
-1.2176 |
|
1.7158 |
-0.6955 |
-1.2048 |
| C7 |
0.1196 |
1.2867 |
0.0725 |
|
-0.1595 |
1.2825 |
0.0707 |
| H8 |
0.5059 |
2.3061 |
0.1505 |
|
-0.5774 |
2.2896 |
0.1452 |
| C9 |
-1.1750 |
0.9176 |
0.0567 |
|
1.1459 |
0.9532 |
0.0645 |
| H10 |
-2.0050 |
1.6279 |
0.1208 |
|
1.9533 |
1.6886 |
0.1341 |
| S11 |
1.2860 |
-0.0450 |
-0.0805 |
|
-1.2834 |
-0.0844 |
-0.0898 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
C9 |
H10 |
S11 |
| C1 |
|
1.1027 |
1.1000 |
1.5481 |
2.1928 |
2.2018 |
2.5672 |
3.6235 |
2.4528 |
3.4831 |
1.8509 |
| H2 |
1.1027 |
| 1.7897 |
2.1967 |
2.3897 |
3.0695 |
3.0946 |
4.0676 |
2.9769 |
3.9110 |
2.4287 |
| H3 |
1.1000 |
1.7897 |
| 2.2205 |
2.7776 |
2.4187 |
3.4828 |
4.5204 |
3.3713 |
4.3745 |
2.4432 |
| C4 |
1.5481 |
2.1967 |
2.2205 |
|
1.1040 |
1.1087 |
2.4098 |
3.4625 |
1.5147 |
2.2890 |
2.7433 |
| H5 |
2.1928 |
2.3897 |
2.7776 |
1.1040 |
| 1.7776 |
3.2732 |
4.2712 |
2.1910 |
2.6203 |
3.6718 |
| H6 |
2.2018 |
3.0695 |
2.4187 |
1.1087 |
1.7776 |
| 3.0093 |
3.9990 |
2.1574 |
2.7447 |
3.2576 |
| C7 |
2.5672 |
3.0946 |
3.4828 |
2.4098 |
3.2732 |
3.0093 |
|
1.0929 |
1.3463 |
2.1524 |
1.7768 |
| H8 |
3.6235 |
4.0676 |
4.5204 |
3.4625 |
4.2712 |
3.9990 |
1.0929 |
| 2.1822 |
2.6010 |
2.4878 |
| C9 |
2.4528 |
2.9769 |
3.3713 |
1.5147 |
2.1910 |
2.1574 |
1.3463 |
2.1822 |
|
1.0944 |
2.6461 |
| H10 |
3.4831 |
3.9110 |
4.3745 |
2.2890 |
2.6203 |
2.7447 |
2.1524 |
2.6010 |
1.0944 |
| 3.6973 |
| S11 |
1.8509 |
2.4287 |
2.4432 |
2.7433 |
3.6718 |
3.2576 |
1.7768 |
2.4878 |
2.6461 |
3.6973 |
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Maximum atom distance is 4.5204Å
between atoms H3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C9 |
106.412 |
|
C1 |
S11 |
C7 |
90.064 |
|
C4 |
C1 |
S11 |
107.290 |
|
C4 |
C9 |
C7 |
114.635 |
|
C9 |
C7 |
S11 |
115.134 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
110.423 |
|
C1 |
C4 |
H6 |
110.852 |
|
H2 |
C1 |
H3 |
108.680 |
|
H2 |
C1 |
C4 |
110.812 |
|
H2 |
C1 |
S11 |
107.932 |
|
H3 |
C1 |
C4 |
112.879 |
|
H3 |
C1 |
S11 |
109.116 |
|
C4 |
C9 |
H10 |
121.807 |
|
H5 |
C4 |
H6 |
106.900 |
|
H5 |
C4 |
C9 |
112.637 |
|
H6 |
C4 |
C9 |
109.667 |
|
C7 |
C9 |
H10 |
123.414 |
|
H8 |
C7 |
C9 |
126.614 |
|
H8 |
C7 |
S11 |
118.242 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.