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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
wB97X-D/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3066 |
0.0631 |
-0.0065 |
|
-0.3036 |
0.0764 |
-0.0066 |
| S2 |
-1.3913 |
-0.1034 |
0.0002 |
|
1.3854 |
-0.1640 |
0.0010 |
| C3 |
1.2342 |
-1.1332 |
-0.0002 |
|
-1.2825 |
-1.0782 |
-0.0019 |
| N4 |
0.9138 |
1.2769 |
0.0008 |
|
-0.8572 |
1.3156 |
0.0012 |
| H5 |
0.9224 |
-1.8395 |
-0.7718 |
|
-1.0013 |
-1.7969 |
-0.7739 |
| H6 |
2.2829 |
-0.8617 |
-0.1648 |
|
-2.3182 |
-0.7611 |
-0.1670 |
| H7 |
1.1494 |
-1.6455 |
0.9627 |
|
-1.2208 |
-1.5945 |
0.9607 |
| H8 |
1.9185 |
1.3714 |
-0.0049 |
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-1.8568 |
1.4538 |
-0.0051 |
| H9 |
0.3457 |
2.1122 |
0.0110 |
|
-0.2531 |
2.1253 |
0.0124 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.7060 |
1.5138 |
1.3573 |
2.1412 |
2.1877 |
2.1375 |
2.0760 |
2.0496 |
| S2 |
1.7060 |
| 2.8203 |
2.6868 |
2.9938 |
3.7553 |
3.1240 |
3.6235 |
2.8154 |
| C3 |
1.5138 |
2.8203 |
| 2.4313 |
1.0915 |
1.0957 |
1.0941 |
2.5964 |
3.3649 |
| N4 |
1.3573 |
2.6868 |
2.4313 |
| 3.2108 |
2.5448 |
3.0857 |
1.0092 |
1.0103 |
| H5 |
2.1412 |
2.9938 |
1.0915 |
3.2108 |
| 1.7820 |
1.7600 |
3.4482 |
4.0696 |
| H6 |
2.1877 |
3.7553 |
1.0957 |
2.5448 |
1.7820 |
| 1.7806 |
2.2683 |
3.5536 |
| H7 |
2.1375 |
3.1240 |
1.0941 |
3.0857 |
1.7600 |
1.7806 |
| 3.2603 |
3.9589 |
| H8 |
2.0760 |
3.6235 |
2.5964 |
1.0092 |
3.4482 |
2.2683 |
3.2603 |
| 1.7387 |
| H9 |
2.0496 |
2.8154 |
3.3649 |
1.0103 |
4.0696 |
3.5536 |
3.9589 |
1.7387 |
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Maximum atom distance is 4.0696Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.189 |
|
S2 |
C1 |
N4 |
122.174 |
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C3 |
C1 |
N4 |
115.632 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.473 |
|
C1 |
C3 |
H6 |
112.960 |
|
C1 |
C3 |
H7 |
109.036 |
|
C1 |
N4 |
H8 |
121.943 |
|
C1 |
N4 |
H9 |
119.205 |
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H5 |
C3 |
H6 |
109.121 |
|
H5 |
C3 |
H7 |
107.277 |
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H6 |
C3 |
H7 |
108.812 |
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H8 |
N4 |
H9 |
118.852 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.