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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
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2872 |
0.0627 |
-0.0090 |
|
0.2841 |
-0.0753 |
-0.0089 |
| S2 |
-1.3724 |
-0.1169 |
0.0004 |
|
-1.3659 |
0.1772 |
0.0002 |
| C3 |
1.2427 |
-1.1133 |
-0.0003 |
|
1.2904 |
1.0576 |
-0.0003 |
| N4 |
0.8817 |
1.2794 |
0.0000 |
|
0.8245 |
-1.3170 |
0.0002 |
| H5 |
0.9104 |
-1.8654 |
-0.7307 |
|
0.9916 |
1.8234 |
-0.7308 |
| H6 |
2.2858 |
-0.8280 |
-0.2262 |
|
2.3201 |
0.7266 |
-0.2261 |
| H7 |
1.2201 |
-1.5938 |
0.9925 |
|
1.2890 |
1.5387 |
0.9925 |
| H8 |
1.8940 |
1.3911 |
-0.0043 |
|
1.8310 |
-1.4731 |
-0.0040 |
| H9 |
0.2977 |
2.1142 |
0.0186 |
|
0.2044 |
-2.1253 |
0.0188 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6693 |
1.5153 |
1.3542 |
2.1510 |
2.1989 |
2.1488 |
2.0848 |
2.0517 |
| S2 |
1.6693 |
| 2.7985 |
2.6515 |
2.9669 |
3.7336 |
3.1443 |
3.5978 |
2.7870 |
| C3 |
1.5153 |
2.7985 |
| 2.4198 |
1.0998 |
1.1048 |
1.1032 |
2.5877 |
3.3631 |
| N4 |
1.3542 |
2.6515 |
2.4198 |
| 3.2287 |
2.5424 |
3.0586 |
1.0185 |
1.0189 |
| H5 |
2.1510 |
2.9669 |
1.0998 |
3.2287 |
| 1.7952 |
1.7718 |
3.4785 |
4.0956 |
| H6 |
2.1989 |
3.7336 |
1.1048 |
2.5424 |
1.7952 |
| 1.7910 |
2.2643 |
3.5594 |
| H7 |
2.1488 |
3.1443 |
1.1032 |
3.0586 |
1.7718 |
1.7910 |
| 3.2183 |
3.9432 |
| H8 |
2.0848 |
3.5978 |
2.5877 |
1.0185 |
3.4785 |
2.2643 |
3.2183 |
| 1.7526 |
| H9 |
2.0517 |
2.7870 |
3.3631 |
1.0189 |
4.0956 |
3.5594 |
3.9432 |
1.7526 |
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Maximum atom distance is 4.0956Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.911 |
|
S2 |
C1 |
N4 |
122.216 |
|
C3 |
C1 |
N4 |
114.863 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.659 |
|
C1 |
C3 |
H6 |
113.190 |
|
C1 |
C3 |
H7 |
109.285 |
|
C1 |
N4 |
H8 |
122.334 |
|
C1 |
N4 |
H9 |
118.987 |
|
H5 |
C3 |
H6 |
109.032 |
|
H5 |
C3 |
H7 |
107.079 |
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H6 |
C3 |
H7 |
108.407 |
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H8 |
N4 |
H9 |
118.677 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.