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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 C3H3NS (Thiazole)
1A' CS
1910171554
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H INChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N
B2PLYP=FULL/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1774 |
0.0000 |
|
1.1766 |
0.0450 |
0.0000 |
| C2 |
-1.1980 |
-0.0615 |
0.0000 |
|
-0.0157 |
-1.1995 |
0.0000 |
| C3 |
1.2160 |
-0.0267 |
0.0000 |
|
-0.0732 |
1.2141 |
0.0000 |
| N4 |
-0.7312 |
-1.2777 |
0.0000 |
|
-1.2488 |
-0.7794 |
0.0000 |
| C5 |
0.6369 |
-1.2628 |
0.0000 |
|
-1.2862 |
0.5881 |
0.0000 |
| H6 |
-2.2481 |
0.1819 |
0.0000 |
|
0.2677 |
-2.2395 |
0.0000 |
| H7 |
2.2613 |
0.2257 |
0.0000 |
|
0.1391 |
2.2683 |
0.0000 |
| H8 |
1.1758 |
-2.1965 |
0.0000 |
|
-2.2399 |
1.0910 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7234 |
1.7113 |
2.5617 |
2.5219 |
2.4586 |
2.4534 |
3.5730 |
| C2 |
1.7234 |
| 2.4142 |
1.3027 |
2.1931 |
1.0779 |
3.4712 |
3.1926 |
| C3 |
1.7113 |
2.4142 |
| 2.3143 |
1.3650 |
3.4703 |
1.0753 |
2.1702 |
| N4 |
2.5617 |
1.3027 |
2.3143 |
|
1.3681 |
2.1051 |
3.3488 |
2.1168 |
| C5 |
2.5219 |
2.1931 |
1.3650 |
1.3681 |
| 3.2264 |
2.2032 |
1.0781 |
| H6 |
2.4586 |
1.0779 |
3.4703 |
2.1051 |
3.2264 |
| 4.5095 |
4.1689 |
| H7 |
2.4534 |
3.4712 |
1.0753 |
3.3488 |
2.2032 |
4.5095 |
| 2.6543 |
| H8 |
3.5730 |
3.1926 |
2.1702 |
2.1168 |
1.0781 |
4.1689 |
2.6543 |
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Maximum atom distance is 4.5095Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
114.964 |
|
S1 |
C3 |
C5 |
109.617 |
|
C2 |
S1 |
C3 |
89.316 |
|
C2 |
N4 |
C5 |
110.375 |
|
C3 |
C5 |
N4 |
115.728 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.985 |
|
S1 |
C3 |
H7 |
121.706 |
|
C3 |
C5 |
H8 |
124.906 |
|
N4 |
C2 |
H6 |
124.051 |
|
N4 |
C5 |
H8 |
119.366 |
|
C5 |
C3 |
H7 |
128.677 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.