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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
HF/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2791 |
0.0674 |
-0.0070 |
|
0.2819 |
0.0547 |
-0.0069 |
| S2 |
-1.3583 |
-0.1220 |
0.0003 |
|
-1.3625 |
-0.0602 |
-0.0002 |
| C3 |
1.2387 |
-1.0968 |
-0.0006 |
|
1.1877 |
-1.1519 |
-0.0004 |
| N4 |
0.8620 |
1.2599 |
-0.0016 |
|
0.9183 |
1.2195 |
-0.0009 |
| H5 |
0.7117 |
-2.0204 |
-0.1751 |
|
0.6193 |
-2.0506 |
-0.1754 |
| H6 |
2.0045 |
-0.9622 |
-0.7596 |
|
1.9591 |
-1.0520 |
-0.7591 |
| H7 |
1.7291 |
-1.1450 |
0.9682 |
|
1.6750 |
-1.2226 |
0.9685 |
| H8 |
1.8486 |
1.3592 |
0.0003 |
|
1.9084 |
1.2739 |
0.0013 |
| H9 |
0.2987 |
2.0767 |
0.0176 |
|
0.3926 |
2.0610 |
0.0183 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6483 |
1.5087 |
1.3273 |
2.1388 |
2.1456 |
2.1269 |
2.0328 |
2.0095 |
| S2 |
1.6483 |
| 2.7740 |
2.6152 |
2.8142 |
3.5486 |
3.3935 |
3.5325 |
2.7532 |
| C3 |
1.5087 |
2.7740 |
| 2.3866 |
1.0777 |
1.0866 |
1.0869 |
2.5306 |
3.3098 |
| N4 |
1.3273 |
2.6152 |
2.3866 |
| 3.2883 |
2.6111 |
2.7342 |
0.9917 |
0.9924 |
| H5 |
2.1388 |
2.8142 |
1.0777 |
3.2883 |
| 1.7700 |
1.7631 |
3.5700 |
4.1224 |
| H6 |
2.1456 |
3.5486 |
1.0866 |
2.6111 |
1.7700 |
| 1.7591 |
2.4475 |
3.5706 |
| H7 |
2.1269 |
3.3935 |
1.0869 |
2.7342 |
1.7631 |
1.7591 |
| 2.6874 |
3.6509 |
| H8 |
2.0328 |
3.5325 |
2.5306 |
0.9917 |
3.5700 |
2.4475 |
2.6874 |
| 1.7081 |
| H9 |
2.0095 |
2.7532 |
3.3098 |
0.9924 |
4.1224 |
3.5706 |
3.6509 |
1.7081 |
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Maximum atom distance is 4.1224Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.899 |
|
S2 |
C1 |
N4 |
122.645 |
|
C3 |
C1 |
N4 |
114.450 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.464 |
|
C1 |
C3 |
H6 |
110.474 |
|
C1 |
C3 |
H7 |
108.966 |
|
C1 |
N4 |
H8 |
121.797 |
|
C1 |
N4 |
H9 |
119.360 |
|
H5 |
C3 |
H6 |
109.738 |
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H5 |
C3 |
H7 |
109.083 |
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H6 |
C3 |
H7 |
108.064 |
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H8 |
N4 |
H9 |
118.834 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.