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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
BLYP/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2808 |
0.0593 |
-0.0066 |
|
0.2779 |
-0.0716 |
-0.0065 |
| S2 |
-1.3778 |
-0.1259 |
0.0004 |
|
-1.3710 |
0.1864 |
0.0000 |
| C3 |
1.2603 |
-1.1065 |
-0.0005 |
|
1.3078 |
1.0499 |
0.0000 |
| N4 |
0.8705 |
1.2828 |
-0.0016 |
|
0.8132 |
-1.3199 |
-0.0016 |
| H5 |
0.7327 |
-2.0458 |
-0.1920 |
|
0.8221 |
2.0116 |
-0.1914 |
| H6 |
2.0488 |
-0.9703 |
-0.7609 |
|
2.0897 |
0.8793 |
-0.7601 |
| H7 |
1.7578 |
-1.1774 |
0.9824 |
|
1.8077 |
1.0987 |
0.9831 |
| H8 |
1.8794 |
1.3977 |
-0.0002 |
|
1.8161 |
-1.4791 |
0.0000 |
| H9 |
0.2864 |
2.1131 |
0.0186 |
|
0.1931 |
-2.1237 |
0.0183 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6689 |
1.5227 |
1.3583 |
2.1610 |
2.1806 |
2.1654 |
2.0850 |
2.0540 |
| S2 |
1.6689 |
| 2.8145 |
2.6532 |
2.8597 |
3.6103 |
3.4500 |
3.5960 |
2.7898 |
| C3 |
1.5227 |
2.8145 |
| 2.4209 |
1.0943 |
1.1038 |
1.1039 |
2.5796 |
3.3637 |
| N4 |
1.3583 |
2.6532 |
2.4209 |
| 3.3369 |
2.6536 |
2.7943 |
1.0154 |
1.0154 |
| H5 |
2.1610 |
2.8597 |
1.0943 |
3.3369 |
| 1.7923 |
1.7844 |
3.6345 |
4.1881 |
| H6 |
2.1806 |
3.6103 |
1.1038 |
2.6536 |
1.7923 |
| 1.7794 |
2.4930 |
3.6361 |
| H7 |
2.1654 |
3.4500 |
1.1039 |
2.7943 |
1.7844 |
1.7794 |
| 2.7589 |
3.7311 |
| H8 |
2.0850 |
3.5960 |
2.5796 |
1.0154 |
3.6345 |
2.4930 |
2.7589 |
| 1.7464 |
| H9 |
2.0540 |
2.7898 |
3.3637 |
1.0154 |
4.1881 |
3.6361 |
3.7311 |
1.7464 |
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Maximum atom distance is 4.1881Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
123.668 |
|
S2 |
C1 |
N4 |
122.101 |
|
C3 |
C1 |
N4 |
114.226 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.263 |
|
C1 |
C3 |
H6 |
111.246 |
|
C1 |
C3 |
H7 |
110.038 |
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C1 |
N4 |
H8 |
122.229 |
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C1 |
N4 |
H9 |
119.139 |
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H5 |
C3 |
H6 |
109.255 |
|
H5 |
C3 |
H7 |
108.539 |
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H6 |
C3 |
H7 |
107.417 |
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H8 |
N4 |
H9 |
118.622 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.