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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CSNH2 (Ethanethioamide)
1A C1
1910171554
InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4) INChIKey=YUKQRDCYNOVPGJ-UHFFFAOYSA-N
CISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2751 |
0.0607 |
-0.0080 |
|
0.2722 |
-0.0725 |
-0.0080 |
| S2 |
-1.3633 |
-0.1150 |
0.0005 |
|
-1.3570 |
0.1736 |
0.0002 |
| C3 |
1.2334 |
-1.1025 |
0.0002 |
|
1.2798 |
1.0484 |
0.0003 |
| N4 |
0.8769 |
1.2585 |
-0.0014 |
|
0.8219 |
-1.2951 |
-0.0013 |
| H5 |
0.7013 |
-2.0287 |
-0.1821 |
|
0.7880 |
1.9966 |
-0.1820 |
| H6 |
2.0045 |
-0.9725 |
-0.7611 |
|
2.0447 |
0.8852 |
-0.7608 |
| H7 |
1.7236 |
-1.1626 |
0.9735 |
|
1.7719 |
1.0873 |
0.9738 |
| H8 |
1.8767 |
1.3530 |
0.0002 |
|
1.8167 |
-1.4326 |
0.0005 |
| H9 |
0.3167 |
2.0926 |
0.0189 |
|
0.2263 |
-2.1043 |
0.0189 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6478 |
1.5072 |
1.3405 |
2.1395 |
2.1507 |
2.1350 |
2.0580 |
2.0325 |
| S2 |
1.6478 |
| 2.7781 |
2.6277 |
2.8210 |
3.5577 |
3.4019 |
3.5570 |
2.7742 |
| C3 |
1.5072 |
2.7781 |
| 2.3878 |
1.0836 |
1.0913 |
1.0915 |
2.5384 |
3.3241 |
| N4 |
1.3405 |
2.6277 |
2.3878 |
| 3.2968 |
2.6126 |
2.7439 |
1.0043 |
1.0049 |
| H5 |
2.1395 |
2.8210 |
1.0836 |
3.2968 |
| 1.7747 |
1.7693 |
3.5848 |
4.1440 |
| H6 |
2.1507 |
3.5577 |
1.0913 |
2.6126 |
1.7747 |
| 1.7674 |
2.4502 |
3.5849 |
| H7 |
2.1350 |
3.4019 |
1.0915 |
2.7439 |
1.7693 |
1.7674 |
| 2.7018 |
3.6725 |
| H8 |
2.0580 |
3.5570 |
2.5384 |
1.0043 |
3.5848 |
2.4502 |
2.7018 |
| 1.7265 |
| H9 |
2.0325 |
2.7742 |
3.3241 |
1.0049 |
4.1440 |
3.5849 |
3.6725 |
1.7265 |
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Maximum atom distance is 4.1440Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
123.361 |
|
S2 |
C1 |
N4 |
122.794 |
|
C3 |
C1 |
N4 |
113.837 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.271 |
|
C1 |
C3 |
H6 |
110.702 |
|
C1 |
C3 |
H7 |
109.444 |
|
C1 |
N4 |
H8 |
122.078 |
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C1 |
N4 |
H9 |
119.437 |
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H5 |
C3 |
H6 |
109.366 |
|
H5 |
C3 |
H7 |
108.871 |
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H6 |
C3 |
H7 |
108.137 |
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H8 |
N4 |
H9 |
118.476 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.