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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
B3PW91/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2777 |
0.0633 |
0.0000 |
|
-0.2747 |
0.0754 |
-0.0001 |
| S2 |
-1.3693 |
-0.1128 |
-0.0000 |
|
1.3630 |
-0.1727 |
0.0007 |
| C3 |
1.2331 |
-1.1180 |
-0.0000 |
|
-1.2809 |
-1.0629 |
-0.0012 |
| N4 |
0.8871 |
1.2691 |
0.0000 |
|
-0.8307 |
1.3067 |
0.0001 |
| H5 |
0.6668 |
-2.0485 |
-0.0001 |
|
-0.7559 |
-2.0173 |
-0.0013 |
| H6 |
1.8756 |
-1.0855 |
-0.8904 |
|
-1.9209 |
-1.0019 |
-0.8919 |
| H7 |
1.8755 |
-1.0856 |
0.8905 |
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-1.9217 |
-1.0028 |
0.8890 |
| H8 |
1.8979 |
1.3601 |
0.0000 |
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-1.8365 |
1.4419 |
-0.0004 |
| H9 |
0.3175 |
2.1094 |
-0.0000 |
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-0.2248 |
2.1213 |
0.0007 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6564 |
1.5193 |
1.3511 |
2.1474 |
2.1601 |
2.1600 |
2.0752 |
2.0465 |
| S2 |
1.6564 |
| 2.7898 |
2.6460 |
2.8094 |
3.5026 |
3.5025 |
3.5838 |
2.7899 |
| C3 |
1.5193 |
2.7898 |
| 2.4120 |
1.0893 |
1.0985 |
1.0985 |
2.5657 |
3.3548 |
| N4 |
1.3511 |
2.6460 |
2.4120 |
| 3.3249 |
2.7044 |
2.7045 |
1.0148 |
1.0152 |
| H5 |
2.1474 |
2.8094 |
1.0893 |
3.3249 |
| 1.7836 |
1.7836 |
3.6241 |
4.1726 |
| H6 |
2.1601 |
3.5026 |
1.0985 |
2.7044 |
1.7836 |
| 1.7809 |
2.6027 |
3.6644 |
| H7 |
2.1600 |
3.5025 |
1.0985 |
2.7045 |
1.7836 |
1.7809 |
| 2.6028 |
3.6645 |
| H8 |
2.0752 |
3.5838 |
2.5657 |
1.0148 |
3.6241 |
2.6027 |
2.6028 |
| 1.7490 |
| H9 |
2.0465 |
2.7899 |
3.3548 |
1.0152 |
4.1726 |
3.6644 |
3.6645 |
1.7490 |
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Maximum atom distance is 4.1726Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.862 |
|
S2 |
C1 |
N4 |
122.917 |
|
C3 |
C1 |
N4 |
114.221 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.711 |
|
C1 |
C3 |
H6 |
110.172 |
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C1 |
C3 |
H7 |
110.170 |
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C1 |
N4 |
H8 |
121.956 |
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C1 |
N4 |
H9 |
119.056 |
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H5 |
C3 |
H6 |
109.224 |
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H5 |
C3 |
H7 |
109.222 |
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H6 |
C3 |
H7 |
108.314 |
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H8 |
N4 |
H9 |
118.988 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.