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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=FULLultrafine/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-1.2129 |
0.0648 |
0.0000 |
|
-1.2127 |
-0.0674 |
0.0000 |
| C2 |
0.0000 |
-1.2110 |
0.0000 |
|
0.1317 |
-1.2038 |
0.0000 |
| C3 |
0.0950 |
1.2264 |
0.0000 |
|
-0.0389 |
1.2295 |
0.0000 |
| N4 |
1.2946 |
-0.8420 |
0.0000 |
|
1.3785 |
-0.6962 |
0.0000 |
| C5 |
1.3150 |
0.6031 |
0.0000 |
|
1.2417 |
0.7425 |
0.0000 |
| H6 |
-0.3049 |
-2.2658 |
0.0000 |
|
-0.0567 |
-2.2856 |
0.0000 |
| H7 |
-0.0992 |
2.3017 |
0.0000 |
|
-0.3489 |
2.2772 |
0.0000 |
| H8 |
2.2875 |
1.1100 |
0.0000 |
|
2.1532 |
1.3521 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7603 |
1.7492 |
2.6664 |
2.5846 |
2.5013 |
2.4987 |
3.6530 |
| C2 |
1.7603 |
| 2.4392 |
1.3462 |
2.2406 |
1.0981 |
3.5140 |
3.2587 |
| C3 |
1.7492 |
2.4392 |
| 2.3911 |
1.3701 |
3.5151 |
1.0927 |
2.1956 |
| N4 |
2.6664 |
1.3462 |
2.3911 |
|
1.4452 |
2.1414 |
3.4388 |
2.1899 |
| C5 |
2.5846 |
2.2406 |
1.3701 |
1.4452 |
| 3.2947 |
2.2103 |
1.0966 |
| H6 |
2.5013 |
1.0981 |
3.5151 |
2.1414 |
3.2947 |
| 4.5721 |
4.2563 |
| H7 |
2.4987 |
3.5140 |
1.0927 |
3.4388 |
2.2103 |
4.5721 |
| 2.6677 |
| H8 |
3.6530 |
3.2587 |
2.1956 |
2.1899 |
1.0966 |
4.2563 |
2.6677 |
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Maximum atom distance is 4.5721Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
117.643 |
|
S1 |
C3 |
C5 |
111.326 |
|
C2 |
S1 |
C3 |
88.059 |
|
C2 |
N4 |
C5 |
106.719 |
|
C3 |
C5 |
N4 |
116.252 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.328 |
|
S1 |
C3 |
H7 |
121.372 |
|
C3 |
C5 |
H8 |
125.406 |
|
N4 |
C2 |
H6 |
122.029 |
|
N4 |
C5 |
H8 |
118.342 |
|
C5 |
C3 |
H7 |
127.301 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.