|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B3LYP/aug-cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
1.5570 |
2.0220 |
-0.0005 |
|
1.6343 |
-1.9601 |
-0.0005 |
C2 |
-0.9494 |
-0.0391 |
-0.0000 |
|
-0.9502 |
0.0022 |
-0.0000 |
C3 |
0.9075 |
1.1601 |
-0.0005 |
|
0.9518 |
-1.1240 |
-0.0005 |
H4 |
-2.8646 |
0.3158 |
0.8792 |
|
-2.8501 |
-0.4267 |
0.8792 |
H5 |
-2.7433 |
-1.2152 |
-0.0006 |
|
-2.7884 |
1.1078 |
-0.0006 |
H6 |
-2.8649 |
0.3173 |
-0.8778 |
|
-2.8505 |
-0.4282 |
-0.8778 |
C7 |
-2.4383 |
-0.1702 |
0.0002 |
|
-2.4431 |
0.0754 |
0.0002 |
S8 |
1.5651 |
-0.4495 |
0.0003 |
|
1.5465 |
0.5099 |
0.0003 |
N9 |
-0.3848 |
1.2204 |
0.0001 |
|
-0.3371 |
-1.2344 |
0.0001 |
H10 |
-0.2454 |
-2.1208 |
-0.0010 |
|
-0.3276 |
2.1097 |
-0.0010 |
C11 |
-0.0509 |
-1.0625 |
-0.0006 |
|
-0.0921 |
1.0597 |
-0.0006 |
Atom - Atom Distances (Å)
|
H1 |
C2 |
C3 |
H4 |
H5 |
H6 |
C7 |
S8 |
N9 |
H10 |
C11 |
H1 |
| 3.2450 |
1.0792 |
4.8203 |
5.3826 |
4.8197 |
4.5572 |
2.4715 |
2.1007 |
4.5180 |
3.4785 |
C2 |
3.2450 |
| 2.2105 |
2.1371 |
2.1451 |
2.1370 |
1.4947 |
2.5477 |
1.3803 |
2.1975 |
1.3618 |
C3 |
1.0792 |
2.2105 |
| 3.9642 |
4.3556 |
3.9637 |
3.6006 |
1.7387 |
1.2937 |
3.4776 |
2.4205 |
H4 |
4.8203 |
2.1371 |
3.9642 |
| 1.7699 |
1.7570 |
1.0911 |
4.5804 |
2.7822 |
3.6840 |
3.2543 |
H5 |
5.3826 |
2.1451 |
4.3556 |
1.7699 |
| 1.7700 |
1.0886 |
4.3759 |
3.3904 |
2.6570 |
2.6967 |
H6 |
4.8197 |
2.1370 |
3.9637 |
1.7570 |
1.7700 |
|
1.0911 |
4.5808 |
2.7816 |
3.6844 |
3.2545 |
C7 |
4.5572 |
1.4947 |
3.6006 |
1.0911 |
1.0886 |
1.0911 |
| 4.0131 |
2.4800 |
2.9349 |
2.5487 |
S8 |
2.4715 |
2.5477 |
1.7387 |
4.5804 |
4.3759 |
4.5808 |
4.0131 |
| 2.5672 |
2.4640 |
1.7284 |
N9 |
2.1007 |
1.3803 |
1.2937 |
2.7822 |
3.3904 |
2.7816 |
2.4800 |
2.5672 |
| 3.3442 |
2.3072 |
H10 |
4.5180 |
2.1975 |
3.4776 |
3.6840 |
2.6570 |
3.6844 |
2.9349 |
2.4640 |
3.3442 |
|
1.0761 |
C11 |
3.4785 |
1.3618 |
2.4205 |
3.2543 |
2.6967 |
3.2545 |
2.5487 |
1.7284 |
2.3072 |
1.0761 |
|
Maximum atom distance is 5.3826Å
between atoms H1 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N9 |
C3 |
111.473 |
|
C2 |
C11 |
S8 |
110.506 |
C3 |
S8 |
C11 |
88.552 |
|
C7 |
C2 |
N9 |
119.174 |
C7 |
C2 |
C11 |
126.250 |
|
S8 |
C3 |
N9 |
114.892 |
N9 |
C2 |
C11 |
114.576 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C3 |
S8 |
120.780 |
|
H1 |
C3 |
N9 |
124.328 |
C2 |
C7 |
H4 |
110.502 |
|
C2 |
C7 |
H5 |
111.301 |
C2 |
C7 |
H6 |
110.500 |
|
C2 |
C11 |
H10 |
128.307 |
H4 |
C7 |
H5 |
108.583 |
|
H4 |
C7 |
H6 |
107.250 |
H5 |
C7 |
H6 |
108.585 |
|
S8 |
C11 |
H10 |
121.187 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.