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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
B2PLYP=FULL/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2804 |
0.0592 |
-0.0145 |
|
0.2827 |
0.0466 |
-0.0144 |
| S2 |
-1.3682 |
-0.1137 |
0.0005 |
|
-1.3719 |
-0.0521 |
-0.0000 |
| C3 |
1.2353 |
-1.1109 |
0.0004 |
|
1.1841 |
-1.1652 |
0.0007 |
| N4 |
0.8833 |
1.2691 |
-0.0001 |
|
0.9395 |
1.2281 |
0.0005 |
| H5 |
0.7732 |
-1.9743 |
-0.4700 |
|
0.6839 |
-2.0070 |
-0.4700 |
| H6 |
2.1726 |
-0.8778 |
-0.5114 |
|
2.1312 |
-0.9744 |
-0.5106 |
| H7 |
1.4657 |
-1.3720 |
1.0364 |
|
1.4021 |
-1.4366 |
1.0368 |
| H8 |
1.8861 |
1.3664 |
-0.0111 |
|
1.9456 |
1.2803 |
-0.0101 |
| H9 |
0.3165 |
2.1025 |
0.0331 |
|
0.4106 |
2.0861 |
0.0335 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6577 |
1.5104 |
1.3519 |
2.1414 |
2.1692 |
2.1349 |
2.0705 |
2.0442 |
| S2 |
1.6577 |
| 2.7879 |
2.6423 |
2.8756 |
3.6583 |
3.2691 |
3.5751 |
2.7840 |
| C3 |
1.5104 |
2.7879 |
| 2.4059 |
1.0864 |
1.0931 |
1.0930 |
2.5613 |
3.3423 |
| N4 |
1.3519 |
2.6423 |
2.4059 |
| 3.2791 |
2.5559 |
2.8963 |
1.0075 |
1.0084 |
| H5 |
2.1414 |
2.8756 |
1.0864 |
3.2791 |
| 1.7783 |
1.7640 |
3.5510 |
4.1331 |
| H6 |
2.1692 |
3.6583 |
1.0931 |
2.5559 |
1.7783 |
| 1.7719 |
2.3170 |
3.5530 |
| H7 |
2.1349 |
3.2691 |
1.0930 |
2.8963 |
1.7640 |
1.7719 |
| 2.9618 |
3.7946 |
| H8 |
2.0705 |
3.5751 |
2.5613 |
1.0075 |
3.5510 |
2.3170 |
2.9618 |
| 1.7342 |
| H9 |
2.0442 |
2.7840 |
3.3423 |
1.0084 |
4.1331 |
3.5530 |
3.7946 |
1.7342 |
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Maximum atom distance is 4.1331Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
123.223 |
|
S2 |
C1 |
N4 |
122.467 |
|
C3 |
C1 |
N4 |
114.281 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.031 |
|
C1 |
C3 |
H6 |
111.860 |
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C1 |
C3 |
H7 |
109.127 |
|
C1 |
N4 |
H8 |
122.021 |
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C1 |
N4 |
H9 |
119.291 |
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H5 |
C3 |
H6 |
109.362 |
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H5 |
C3 |
H7 |
108.069 |
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H6 |
C3 |
H7 |
108.300 |
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H8 |
N4 |
H9 |
118.685 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.