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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
BLYP/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1987 |
0.0000 |
|
1.1974 |
-0.0557 |
0.0000 |
| C2 |
-1.2157 |
-0.0765 |
0.0000 |
|
-0.1328 |
-1.2109 |
0.0000 |
| C3 |
1.2293 |
-0.0335 |
0.0000 |
|
0.0236 |
1.2296 |
0.0000 |
| N4 |
-0.7361 |
-1.2925 |
0.0000 |
|
-1.3253 |
-0.6753 |
0.0000 |
| C5 |
0.6459 |
-1.2747 |
0.0000 |
|
-1.2433 |
0.7044 |
0.0000 |
| H6 |
-2.2725 |
0.1687 |
0.0000 |
|
0.0630 |
-2.2779 |
0.0000 |
| H7 |
2.2805 |
0.2234 |
0.0000 |
|
0.3290 |
2.2677 |
0.0000 |
| H8 |
1.1876 |
-2.2154 |
0.0000 |
|
-2.1579 |
1.2892 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7618 |
1.7406 |
2.5977 |
2.5563 |
2.4950 |
2.4803 |
3.6147 |
| C2 |
1.7618 |
| 2.4455 |
1.3072 |
2.2139 |
1.0848 |
3.5091 |
3.2173 |
| C3 |
1.7406 |
2.4455 |
| 2.3341 |
1.3715 |
3.5077 |
1.0821 |
2.1823 |
| N4 |
2.5977 |
1.3072 |
2.3341 |
|
1.3821 |
2.1203 |
3.3761 |
2.1336 |
| C5 |
2.5563 |
2.2139 |
1.3715 |
1.3821 |
| 3.2558 |
2.2173 |
1.0855 |
| H6 |
2.4950 |
1.0848 |
3.5077 |
2.1203 |
3.2558 |
| 4.5534 |
4.2019 |
| H7 |
2.4803 |
3.5091 |
1.0821 |
3.3761 |
2.2173 |
4.5534 |
| 2.6725 |
| H8 |
3.6147 |
3.2173 |
2.1823 |
2.1336 |
1.0855 |
4.2019 |
2.6725 |
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Maximum atom distance is 4.5534Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
114.841 |
|
S1 |
C3 |
C5 |
109.889 |
|
C2 |
S1 |
C3 |
88.567 |
|
C2 |
N4 |
C5 |
110.788 |
|
C3 |
C5 |
N4 |
115.915 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.574 |
|
S1 |
C3 |
H7 |
121.203 |
|
C3 |
C5 |
H8 |
124.887 |
|
N4 |
C2 |
H6 |
124.585 |
|
N4 |
C5 |
H8 |
119.199 |
|
C5 |
C3 |
H7 |
128.908 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.