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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
B3PW91/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2801 |
0.0593 |
-0.0067 |
|
-0.2772 |
0.0715 |
-0.0068 |
| S2 |
-1.3610 |
-0.1178 |
0.0002 |
|
1.3546 |
-0.1772 |
0.0008 |
| C3 |
1.2334 |
-1.1016 |
-0.0006 |
|
-1.2804 |
-1.0466 |
-0.0012 |
| N4 |
0.8705 |
1.2648 |
-0.0013 |
|
-0.8143 |
1.3016 |
-0.0016 |
| H5 |
0.6974 |
-2.0281 |
-0.1775 |
|
-0.7854 |
-1.9956 |
-0.1779 |
| H6 |
2.0081 |
-0.9788 |
-0.7624 |
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-2.0487 |
-0.8900 |
-0.7633 |
| H7 |
1.7292 |
-1.1650 |
0.9722 |
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-1.7789 |
-1.0883 |
0.9715 |
| H8 |
1.8707 |
1.3662 |
-0.0015 |
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-1.8091 |
1.4467 |
-0.0021 |
| H9 |
0.2966 |
2.0904 |
0.0185 |
|
-0.2049 |
2.1014 |
0.0185 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6506 |
1.5021 |
1.3423 |
2.1355 |
2.1528 |
2.1348 |
2.0586 |
2.0313 |
| S2 |
1.6506 |
| 2.7747 |
2.6251 |
2.8139 |
3.5601 |
3.4045 |
3.5561 |
2.7611 |
| C3 |
1.5021 |
2.7747 |
| 2.3940 |
1.0849 |
1.0934 |
1.0938 |
2.5487 |
3.3267 |
| N4 |
1.3423 |
2.6251 |
2.3940 |
| 3.3021 |
2.6281 |
2.7548 |
1.0053 |
1.0057 |
| H5 |
2.1355 |
2.8139 |
1.0849 |
3.3021 |
| 1.7780 |
1.7696 |
3.5956 |
4.1426 |
| H6 |
2.1528 |
3.5601 |
1.0934 |
2.6281 |
1.7780 |
| 1.7667 |
2.4692 |
3.5998 |
| H7 |
2.1348 |
3.4045 |
1.0938 |
2.7548 |
1.7696 |
1.7667 |
| 2.7157 |
3.6824 |
| H8 |
2.0586 |
3.5561 |
2.5487 |
1.0053 |
3.5956 |
2.4692 |
2.7157 |
| 1.7328 |
| H9 |
2.0313 |
2.7611 |
3.3267 |
1.0057 |
4.1426 |
3.5998 |
3.6824 |
1.7328 |
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Maximum atom distance is 4.1426Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
123.231 |
|
S2 |
C1 |
N4 |
122.250 |
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C3 |
C1 |
N4 |
114.514 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.231 |
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C1 |
C3 |
H6 |
111.103 |
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C1 |
C3 |
H7 |
109.639 |
|
C1 |
N4 |
H8 |
121.881 |
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C1 |
N4 |
H9 |
119.102 |
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H5 |
C3 |
H6 |
109.415 |
|
H5 |
C3 |
H7 |
108.628 |
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H6 |
C3 |
H7 |
107.757 |
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H8 |
N4 |
H9 |
119.009 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.