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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
QCISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2767 |
0.0583 |
-0.0003 |
|
-0.2740 |
0.0702 |
-0.0007 |
| S2 |
-1.3725 |
-0.1147 |
-0.0001 |
|
1.3662 |
-0.1739 |
0.0037 |
| C3 |
1.2405 |
-1.1079 |
0.0000 |
|
-1.2872 |
-1.0532 |
-0.0142 |
| N4 |
0.8839 |
1.2646 |
0.0010 |
|
-0.8284 |
1.3015 |
0.0092 |
| H5 |
0.6907 |
-2.0496 |
-0.0051 |
|
-0.7785 |
-2.0177 |
-0.0258 |
| H6 |
1.8880 |
-1.0644 |
-0.8861 |
|
-1.9287 |
-0.9740 |
-0.9022 |
| H7 |
1.8801 |
-1.0696 |
0.8921 |
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-1.9280 |
-0.9951 |
0.8760 |
| H8 |
1.8909 |
1.3595 |
-0.0039 |
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-1.8304 |
1.4400 |
0.0016 |
| H9 |
0.3196 |
2.1045 |
-0.0013 |
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-0.2284 |
2.1163 |
0.0164 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6583 |
1.5129 |
1.3505 |
2.1481 |
2.1543 |
2.1539 |
2.0733 |
2.0467 |
| S2 |
1.6583 |
| 2.7954 |
2.6445 |
2.8285 |
3.5097 |
3.5053 |
3.5809 |
2.7907 |
| C3 |
1.5129 |
2.7954 |
| 2.3991 |
1.0904 |
1.0983 |
1.0983 |
2.5517 |
3.3418 |
| N4 |
1.3505 |
2.6445 |
2.3991 |
| 3.3198 |
2.6869 |
2.6898 |
1.0115 |
1.0119 |
| H5 |
2.1481 |
2.8285 |
1.0904 |
3.3198 |
| 1.7833 |
1.7832 |
3.6142 |
4.1707 |
| H6 |
2.1543 |
3.5097 |
1.0983 |
2.6869 |
1.7833 |
| 1.7783 |
2.5795 |
3.6448 |
| H7 |
2.1539 |
3.5053 |
1.0983 |
2.6898 |
1.7832 |
1.7783 |
| 2.5891 |
3.6480 |
| H8 |
2.0733 |
3.5809 |
2.5517 |
1.0115 |
3.6142 |
2.5795 |
2.5891 |
| 1.7389 |
| H9 |
2.0467 |
2.7907 |
3.3418 |
1.0119 |
4.1707 |
3.6448 |
3.6480 |
1.7389 |
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Maximum atom distance is 4.1707Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
123.586 |
|
S2 |
C1 |
N4 |
122.702 |
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C3 |
C1 |
N4 |
113.712 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.149 |
|
C1 |
C3 |
H6 |
110.172 |
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C1 |
C3 |
H7 |
110.135 |
|
C1 |
N4 |
H8 |
122.103 |
|
C1 |
N4 |
H9 |
119.393 |
|
H5 |
C3 |
H6 |
109.127 |
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H5 |
C3 |
H7 |
109.118 |
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H6 |
C3 |
H7 |
108.099 |
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H8 |
N4 |
H9 |
118.502 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.