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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1820 |
0.0000 |
|
0.1267 |
-1.1752 |
0.0000 |
| C2 |
-1.1966 |
-0.0694 |
0.0000 |
|
1.1823 |
0.1972 |
0.0000 |
| C3 |
1.2163 |
-0.0314 |
0.0000 |
|
-1.2127 |
-0.0992 |
0.0000 |
| N4 |
-0.7318 |
-1.2771 |
0.0000 |
|
0.5908 |
1.3481 |
0.0000 |
| C5 |
0.6358 |
-1.2616 |
0.0000 |
|
-0.7673 |
1.1862 |
0.0000 |
| H6 |
-2.2496 |
0.1767 |
0.0000 |
|
2.2555 |
0.0653 |
0.0000 |
| H7 |
2.2637 |
0.2232 |
0.0000 |
|
-2.2267 |
-0.4644 |
0.0000 |
| H8 |
1.1758 |
-2.1981 |
0.0000 |
|
-1.4045 |
2.0595 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7315 |
1.7180 |
2.5656 |
2.5250 |
2.4640 |
2.4584 |
3.5788 |
| C2 |
1.7315 |
| 2.4133 |
1.2940 |
2.1862 |
1.0813 |
3.4727 |
3.1874 |
| C3 |
1.7180 |
2.4133 |
| 2.3124 |
1.3603 |
3.4721 |
1.0779 |
2.1671 |
| N4 |
2.5656 |
1.2940 |
2.3124 |
|
1.3677 |
2.1017 |
3.3502 |
2.1183 |
| C5 |
2.5250 |
2.1862 |
1.3603 |
1.3677 |
| 3.2240 |
2.2033 |
1.0810 |
| H6 |
2.4640 |
1.0813 |
3.4721 |
2.1017 |
3.2240 |
| 4.5135 |
4.1680 |
| H7 |
2.4584 |
3.4727 |
1.0779 |
3.3502 |
2.2033 |
4.5135 |
| 2.6545 |
| H8 |
3.5788 |
3.1874 |
2.1671 |
2.1183 |
1.0810 |
4.1680 |
2.6545 |
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Maximum atom distance is 4.5135Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
115.229 |
|
S1 |
C3 |
C5 |
109.670 |
|
C2 |
S1 |
C3 |
88.789 |
|
C2 |
N4 |
C5 |
110.405 |
|
C3 |
C5 |
N4 |
115.907 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.562 |
|
S1 |
C3 |
H7 |
121.411 |
|
C3 |
C5 |
H8 |
124.773 |
|
N4 |
C2 |
H6 |
124.208 |
|
N4 |
C5 |
H8 |
119.320 |
|
C5 |
C3 |
H7 |
128.919 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.