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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 C4H5NS (4-Methylthiazole)
1A C1
1910171554
InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3 INChIKey=QMHIMXFNBOYPND-UHFFFAOYSA-N
MP2/3-21G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
1.5359 |
2.0961 |
-0.0000 |
|
1.6172 |
-2.0341 |
-0.0001 |
C2 |
-0.9821 |
-0.0586 |
-0.0001 |
|
-0.9836 |
0.0200 |
-0.0001 |
C3 |
0.8874 |
1.2338 |
0.0000 |
|
0.9353 |
-1.1979 |
-0.0000 |
H4 |
-2.9083 |
0.2834 |
0.8886 |
|
-2.8949 |
-0.3976 |
0.8887 |
H5 |
-2.7686 |
-1.2542 |
-0.0019 |
|
-2.8158 |
1.1443 |
-0.0019 |
H6 |
-2.9086 |
0.2869 |
-0.8864 |
|
-2.8951 |
-0.4011 |
-0.8864 |
C7 |
-2.4857 |
-0.1968 |
0.0001 |
|
-2.4915 |
0.0989 |
0.0001 |
S8 |
1.6355 |
-0.4660 |
0.0001 |
|
1.6159 |
0.5300 |
0.0000 |
N9 |
-0.4224 |
1.2535 |
-0.0001 |
|
-0.3728 |
-1.2691 |
-0.0001 |
H10 |
-0.2702 |
-2.1372 |
-0.0002 |
|
-0.3540 |
2.1249 |
-0.0001 |
C11 |
-0.0681 |
-1.0771 |
-0.0001 |
|
-0.1104 |
1.0736 |
-0.0001 |
Atom - Atom Distances (Å)
|
H1 |
C2 |
C3 |
H4 |
H5 |
H6 |
C7 |
S8 |
N9 |
H10 |
C11 |
H1 |
| 3.3141 |
1.0789 |
4.8813 |
5.4547 |
4.8798 |
4.6293 |
2.5641 |
2.1319 |
4.6025 |
3.5556 |
C2 |
3.3141 |
| 2.2728 |
2.1488 |
2.1497 |
2.1486 |
1.5099 |
2.6491 |
1.4265 |
2.1971 |
1.3685 |
C3 |
1.0789 |
2.2728 |
| 4.0126 |
4.4223 |
4.0115 |
3.6639 |
1.8571 |
1.3100 |
3.5643 |
2.5007 |
H4 |
4.8813 |
2.1488 |
4.0126 |
| 1.7824 |
1.7751 |
1.0949 |
4.6901 |
2.8126 |
3.6891 |
3.2723 |
H5 |
5.4547 |
2.1497 |
4.4223 |
1.7824 |
| 1.7824 |
1.0946 |
4.4740 |
3.4341 |
2.6499 |
2.7063 |
H6 |
4.8798 |
2.1486 |
4.0115 |
1.7751 |
1.7824 |
|
1.0949 |
4.6905 |
2.8109 |
3.6909 |
3.2733 |
C7 |
4.6293 |
1.5099 |
3.6639 |
1.0949 |
1.0946 |
1.0949 |
| 4.1299 |
2.5220 |
2.9451 |
2.5729 |
S8 |
2.5641 |
2.6491 |
1.8571 |
4.6901 |
4.4740 |
4.6905 |
4.1299 |
| 2.6817 |
2.5346 |
1.8098 |
N9 |
2.1319 |
1.4265 |
1.3100 |
2.8126 |
3.4341 |
2.8109 |
2.5220 |
2.6817 |
| 3.3941 |
2.3574 |
H10 |
4.6025 |
2.1971 |
3.5643 |
3.6891 |
2.6499 |
3.6909 |
2.9451 |
2.5346 |
3.3941 |
|
1.0792 |
C11 |
3.5556 |
1.3685 |
2.5007 |
3.2723 |
2.7063 |
3.2733 |
2.5729 |
1.8098 |
2.3574 |
1.0792 |
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Maximum atom distance is 5.4547Å
between atoms H1 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N9 |
C3 |
112.239 |
|
C2 |
C11 |
S8 |
112.172 |
C3 |
S8 |
C11 |
85.981 |
|
C7 |
C2 |
N9 |
118.352 |
C7 |
C2 |
C11 |
126.654 |
|
S8 |
C3 |
N9 |
114.613 |
N9 |
C2 |
C11 |
114.993 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C3 |
S8 |
119.303 |
|
H1 |
C3 |
N9 |
126.084 |
C2 |
C7 |
H4 |
110.143 |
|
C2 |
C7 |
H5 |
110.233 |
C2 |
C7 |
H6 |
110.129 |
|
C2 |
C11 |
H10 |
127.299 |
H4 |
C7 |
H5 |
108.991 |
|
H4 |
C7 |
H6 |
108.311 |
H5 |
C7 |
H6 |
108.993 |
|
S8 |
C11 |
H10 |
120.528 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.