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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
B3LYP/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2845 |
0.0620 |
-0.0125 |
|
0.2871 |
0.0489 |
-0.0124 |
| S2 |
-1.3691 |
-0.1165 |
0.0004 |
|
-1.3730 |
-0.0536 |
-0.0002 |
| C3 |
1.2396 |
-1.1113 |
-0.0005 |
|
1.1873 |
-1.1670 |
-0.0001 |
| N4 |
0.8796 |
1.2746 |
-0.0005 |
|
0.9372 |
1.2329 |
-0.0000 |
| H5 |
0.8278 |
-1.9330 |
-0.5868 |
|
0.7386 |
-1.9689 |
-0.5867 |
| H6 |
2.2304 |
-0.8495 |
-0.3892 |
|
2.1893 |
-0.9508 |
-0.3882 |
| H7 |
1.3566 |
-1.4662 |
1.0298 |
|
1.2875 |
-1.5269 |
1.0302 |
| H8 |
1.8838 |
1.3803 |
-0.0076 |
|
1.9451 |
1.2925 |
-0.0067 |
| H9 |
0.3054 |
2.1056 |
0.0294 |
|
0.4016 |
2.0894 |
0.0297 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6633 |
1.5130 |
1.3508 |
2.1460 |
2.1815 |
2.1380 |
2.0726 |
2.0441 |
| S2 |
1.6633 |
| 2.7919 |
2.6442 |
2.9105 |
3.6940 |
3.2110 |
3.5808 |
2.7825 |
| C3 |
1.5130 |
2.7919 |
| 2.4129 |
1.0901 |
1.0960 |
1.0960 |
2.5736 |
3.3499 |
| N4 |
1.3508 |
2.6442 |
2.4129 |
| 3.2612 |
2.5470 |
2.9666 |
1.0097 |
1.0105 |
| H5 |
2.1460 |
2.9105 |
1.0901 |
3.2612 |
| 1.7833 |
1.7638 |
3.5255 |
4.1186 |
| H6 |
2.1815 |
3.6940 |
1.0960 |
2.5470 |
1.7833 |
| 1.7768 |
2.2886 |
3.5515 |
| H7 |
2.1380 |
3.2110 |
1.0960 |
2.9666 |
1.7638 |
1.7768 |
| 3.0752 |
3.8553 |
| H8 |
2.0726 |
3.5808 |
2.5736 |
1.0097 |
3.5255 |
2.2886 |
3.0752 |
| 1.7375 |
| H9 |
2.0441 |
2.7825 |
3.3499 |
1.0105 |
4.1186 |
3.5515 |
3.8553 |
1.7375 |
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Maximum atom distance is 4.1186Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.974 |
|
S2 |
C1 |
N4 |
122.296 |
|
C3 |
C1 |
N4 |
114.710 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.992 |
|
C1 |
C3 |
H6 |
112.490 |
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C1 |
C3 |
H7 |
109.023 |
|
C1 |
N4 |
H8 |
122.146 |
|
C1 |
N4 |
H9 |
119.214 |
|
H5 |
C3 |
H6 |
109.319 |
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H5 |
C3 |
H7 |
107.572 |
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H6 |
C3 |
H7 |
108.308 |
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H8 |
N4 |
H9 |
118.634 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.