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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
TPSSh/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1892 |
0.0000 |
|
0.1334 |
-1.1817 |
0.0000 |
| C2 |
-1.2025 |
-0.0721 |
0.0000 |
|
1.1868 |
0.2066 |
0.0000 |
| C3 |
1.2211 |
-0.0314 |
0.0000 |
|
-1.2169 |
-0.1058 |
0.0000 |
| N4 |
-0.7348 |
-1.2859 |
0.0000 |
|
0.5859 |
1.3602 |
0.0000 |
| C5 |
0.6400 |
-1.2669 |
0.0000 |
|
-0.7781 |
1.1871 |
0.0000 |
| H6 |
-2.2560 |
0.1740 |
0.0000 |
|
2.2613 |
0.0802 |
0.0000 |
| H7 |
2.2688 |
0.2270 |
0.0000 |
|
-2.2290 |
-0.4801 |
0.0000 |
| H8 |
1.1795 |
-2.2047 |
0.0000 |
|
-1.4194 |
2.0585 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7427 |
1.7266 |
2.5819 |
2.5381 |
2.4739 |
2.4644 |
3.5931 |
| C2 |
1.7427 |
| 2.4240 |
1.3008 |
2.1960 |
1.0819 |
3.4842 |
3.1972 |
| C3 |
1.7266 |
2.4240 |
| 2.3237 |
1.3653 |
3.4832 |
1.0791 |
2.1737 |
| N4 |
2.5819 |
1.3008 |
2.3237 |
|
1.3750 |
2.1084 |
3.3631 |
2.1234 |
| C5 |
2.5381 |
2.1960 |
1.3653 |
1.3750 |
| 3.2347 |
2.2101 |
1.0819 |
| H6 |
2.4739 |
1.0819 |
3.4832 |
2.1084 |
3.2347 |
| 4.5251 |
4.1787 |
| H7 |
2.4644 |
3.4842 |
1.0791 |
3.3631 |
2.2101 |
4.5251 |
| 2.6645 |
| H8 |
3.5931 |
3.1972 |
2.1737 |
2.1234 |
1.0819 |
4.1787 |
2.6645 |
|
Maximum atom distance is 4.5251Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
115.296 |
|
S1 |
C3 |
C5 |
109.798 |
|
C2 |
S1 |
C3 |
88.644 |
|
C2 |
N4 |
C5 |
110.278 |
|
C3 |
C5 |
N4 |
115.984 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.480 |
|
S1 |
C3 |
H7 |
121.154 |
|
C3 |
C5 |
H8 |
124.898 |
|
N4 |
C2 |
H6 |
124.224 |
|
N4 |
C5 |
H8 |
119.118 |
|
C5 |
C3 |
H7 |
129.048 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.