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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
MP2=FULL/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2392 |
0.0391 |
0.0060 |
|
0.2410 |
0.0255 |
0.0090 |
| S2 |
-1.3817 |
-0.1232 |
0.0068 |
|
-1.3865 |
-0.0457 |
-0.0083 |
| C3 |
1.2690 |
-1.1309 |
-0.0006 |
|
1.2038 |
-1.1999 |
-0.0131 |
| N4 |
0.9169 |
1.3332 |
-0.1213 |
|
0.9911 |
1.2820 |
-0.0847 |
| H5 |
1.9427 |
-1.0673 |
0.8738 |
|
1.8710 |
-1.1923 |
0.8685 |
| H6 |
0.7510 |
-2.1042 |
0.0280 |
|
0.6320 |
-2.1431 |
-0.0099 |
| H7 |
1.8933 |
-1.0888 |
-0.9113 |
|
1.8388 |
-1.1741 |
-0.9170 |
| H8 |
1.7727 |
1.3541 |
0.4905 |
|
1.8404 |
1.2422 |
0.5352 |
| H9 |
0.2805 |
2.0959 |
0.2268 |
|
0.3947 |
2.0718 |
0.2738 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6291 |
1.5586 |
1.4663 |
2.2088 |
2.2037 |
2.2021 |
2.0774 |
2.0690 |
| S2 |
1.6291 |
| 2.8358 |
2.7242 |
3.5629 |
2.9109 |
3.5357 |
3.5167 |
2.7813 |
| C3 |
1.5586 |
2.8358 |
| 2.4921 |
1.1056 |
1.1030 |
1.1049 |
2.5827 |
3.3825 |
| N4 |
1.4663 |
2.7242 |
2.4921 |
| 2.7938 |
3.4447 |
2.7283 |
1.0523 |
1.0526 |
| H5 |
2.2088 |
3.5629 |
1.1056 |
2.7938 |
| 1.7918 |
1.7859 |
2.4575 |
3.6315 |
| H6 |
2.2037 |
2.9109 |
1.1030 |
3.4447 |
1.7918 |
| 1.7939 |
3.6357 |
4.2311 |
| H7 |
2.2021 |
3.5357 |
1.1049 |
2.7283 |
1.7859 |
1.7939 |
| 2.8192 |
3.7469 |
| H8 |
2.0774 |
3.5167 |
2.5827 |
1.0523 |
2.4575 |
3.6357 |
2.8192 |
| 1.6872 |
| H9 |
2.0690 |
2.7813 |
3.3825 |
1.0526 |
3.6315 |
4.2311 |
3.7469 |
1.6872 |
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Maximum atom distance is 4.2311Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
125.633 |
|
S2 |
C1 |
N4 |
123.218 |
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C3 |
C1 |
N4 |
110.903 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.859 |
|
C1 |
C3 |
H6 |
110.613 |
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C1 |
C3 |
H7 |
110.376 |
|
C1 |
N4 |
H8 |
110.055 |
|
C1 |
N4 |
H9 |
109.350 |
|
H5 |
C3 |
H6 |
108.442 |
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H5 |
C3 |
H7 |
107.783 |
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H6 |
C3 |
H7 |
108.682 |
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H8 |
N4 |
H9 |
106.560 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.