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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
PBEPBEultrafine/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2880 |
0.0610 |
-0.0130 |
|
0.2851 |
-0.0737 |
-0.0129 |
| S2 |
-1.3717 |
-0.1141 |
0.0005 |
|
-1.3653 |
0.1746 |
0.0001 |
| C3 |
1.2366 |
-1.1137 |
-0.0007 |
|
1.2846 |
1.0580 |
-0.0001 |
| N4 |
0.8849 |
1.2746 |
-0.0001 |
|
0.8278 |
-1.3125 |
-0.0002 |
| H5 |
0.8131 |
-1.9408 |
-0.5799 |
|
0.8982 |
1.9032 |
-0.5792 |
| H6 |
2.2316 |
-0.8607 |
-0.4000 |
|
2.2675 |
0.7614 |
-0.3992 |
| H7 |
1.3622 |
-1.4665 |
1.0348 |
|
1.4253 |
1.4047 |
1.0355 |
| H8 |
1.8946 |
1.3803 |
-0.0082 |
|
1.8318 |
-1.4626 |
-0.0080 |
| H9 |
0.3035 |
2.1069 |
0.0289 |
|
0.2101 |
-2.1182 |
0.0285 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6690 |
1.5099 |
1.3525 |
2.1458 |
2.1856 |
2.1412 |
2.0789 |
2.0463 |
| S2 |
1.6690 |
| 2.7933 |
2.6497 |
2.9064 |
3.7015 |
3.2207 |
3.5920 |
2.7820 |
| C3 |
1.5099 |
2.7933 |
| 2.4140 |
1.0950 |
1.1015 |
1.1011 |
2.5793 |
3.3531 |
| N4 |
1.3525 |
2.6497 |
2.4140 |
| 3.2681 |
2.5559 |
2.9686 |
1.0153 |
1.0157 |
| H5 |
2.1458 |
2.9064 |
1.0950 |
3.2681 |
| 1.7920 |
1.7702 |
3.5393 |
4.1249 |
| H6 |
2.1856 |
3.7015 |
1.1015 |
2.5559 |
1.7920 |
| 1.7837 |
2.2998 |
3.5648 |
| H7 |
2.1412 |
3.2207 |
1.1011 |
2.9686 |
1.7702 |
1.7837 |
| 3.0782 |
3.8602 |
| H8 |
2.0789 |
3.5920 |
2.5793 |
1.0153 |
3.5393 |
2.2998 |
3.0782 |
| 1.7496 |
| H9 |
2.0463 |
2.7820 |
3.3531 |
1.0157 |
4.1249 |
3.5648 |
3.8602 |
1.7496 |
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Maximum atom distance is 4.1249Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.892 |
|
S2 |
C1 |
N4 |
122.204 |
|
C3 |
C1 |
N4 |
114.882 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.901 |
|
C1 |
C3 |
H6 |
112.696 |
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C1 |
C3 |
H7 |
109.179 |
|
C1 |
N4 |
H8 |
122.157 |
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C1 |
N4 |
H9 |
118.873 |
|
H5 |
C3 |
H6 |
109.335 |
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H5 |
C3 |
H7 |
107.425 |
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H6 |
C3 |
H7 |
108.152 |
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H8 |
N4 |
H9 |
118.966 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.