|
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 CH3CSNH2 (Ethanethioamide)
1A C1
1910171554
InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4) INChIKey=YUKQRDCYNOVPGJ-UHFFFAOYSA-N
CCD/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2725 |
0.0615 |
0.0002 |
|
0.2749 |
0.0492 |
0.0003 |
| S2 |
-1.3626 |
-0.1181 |
0.0001 |
|
-1.3665 |
-0.0568 |
-0.0000 |
| C3 |
1.2377 |
-1.1014 |
0.0000 |
|
1.1870 |
-1.1558 |
-0.0001 |
| N4 |
0.8724 |
1.2620 |
-0.0009 |
|
0.9282 |
1.2216 |
-0.0006 |
| H5 |
0.6946 |
-2.0415 |
0.0068 |
|
0.6023 |
-2.0706 |
0.0065 |
| H6 |
1.8745 |
-1.0584 |
-0.8881 |
|
1.8252 |
-1.1413 |
-0.8882 |
| H7 |
1.8848 |
-1.0513 |
0.8804 |
|
1.8356 |
-1.1350 |
0.8803 |
| H8 |
1.8717 |
1.3535 |
0.0035 |
|
1.9306 |
1.2681 |
0.0038 |
| H9 |
0.3088 |
2.0932 |
0.0013 |
|
0.4024 |
2.0772 |
0.0016 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6449 |
1.5112 |
1.3421 |
2.1450 |
2.1470 |
2.1476 |
2.0559 |
2.0321 |
| S2 |
1.6449 |
| 2.7800 |
2.6268 |
2.8163 |
3.4860 |
3.4916 |
3.5534 |
2.7719 |
| C3 |
1.5112 |
2.7800 |
| 2.3914 |
1.0857 |
1.0937 |
1.0937 |
2.5354 |
3.3269 |
| N4 |
1.3421 |
2.6268 |
2.3914 |
| 3.3083 |
2.6787 |
2.6745 |
1.0035 |
1.0043 |
| H5 |
2.1450 |
2.8163 |
1.0857 |
3.3083 |
| 1.7775 |
1.7777 |
3.5933 |
4.1527 |
| H6 |
2.1470 |
3.4860 |
1.0937 |
2.6787 |
1.7775 |
| 1.7685 |
2.5713 |
3.6297 |
| H7 |
2.1476 |
3.4916 |
1.0937 |
2.6745 |
1.7777 |
1.7685 |
| 2.5597 |
3.6255 |
| H8 |
2.0559 |
3.5534 |
2.5354 |
1.0035 |
3.5933 |
2.5713 |
2.5597 |
| 1.7291 |
| H9 |
2.0321 |
2.7719 |
3.3269 |
1.0043 |
4.1527 |
3.6297 |
3.6255 |
1.7291 |
|
Maximum atom distance is 4.1527Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
123.426 |
|
S2 |
C1 |
N4 |
122.820 |
|
C3 |
C1 |
N4 |
113.754 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.293 |
|
C1 |
C3 |
H6 |
109.983 |
|
C1 |
C3 |
H7 |
110.031 |
|
C1 |
N4 |
H8 |
121.780 |
|
C1 |
N4 |
H9 |
119.308 |
|
H5 |
C3 |
H6 |
109.291 |
|
H5 |
C3 |
H7 |
109.303 |
|
H6 |
C3 |
H7 |
107.897 |
|
H8 |
N4 |
H9 |
118.910 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.