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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
PBEPBE/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2866 |
0.0607 |
-0.0112 |
|
-0.2836 |
0.0735 |
-0.0113 |
| S2 |
-1.3723 |
-0.1155 |
0.0004 |
|
1.3658 |
-0.1766 |
0.0009 |
| C3 |
1.2403 |
-1.1155 |
-0.0006 |
|
-1.2888 |
-1.0591 |
-0.0011 |
| N4 |
0.8838 |
1.2798 |
-0.0007 |
|
-0.8259 |
1.3180 |
-0.0009 |
| H5 |
0.8604 |
-1.9088 |
-0.6586 |
|
-0.9443 |
-1.8685 |
-0.6591 |
| H6 |
2.2634 |
-0.8435 |
-0.3130 |
|
-2.2986 |
-0.7418 |
-0.3139 |
| H7 |
1.2881 |
-1.5325 |
1.0196 |
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-1.3555 |
-1.4737 |
1.0190 |
| H8 |
1.8953 |
1.3885 |
-0.0054 |
|
-1.8315 |
1.4716 |
-0.0059 |
| H9 |
0.3011 |
2.1141 |
0.0267 |
|
-0.2066 |
2.1254 |
0.0268 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6682 |
1.5144 |
1.3576 |
2.1511 |
2.1947 |
2.1458 |
2.0859 |
2.0538 |
| S2 |
1.6682 |
| 2.7974 |
2.6527 |
2.9385 |
3.7211 |
3.1819 |
3.5971 |
2.7878 |
| C3 |
1.5144 |
2.7974 |
| 2.4217 |
1.0985 |
1.1038 |
1.1032 |
2.5882 |
3.3635 |
| N4 |
1.3576 |
2.6527 |
2.4217 |
| 3.2559 |
2.5514 |
3.0190 |
1.0173 |
1.0180 |
| H5 |
2.1511 |
2.9385 |
1.0985 |
3.2559 |
| 1.7952 |
1.7723 |
3.5171 |
4.1190 |
| H6 |
2.1947 |
3.7211 |
1.1038 |
2.5514 |
1.7952 |
| 1.7894 |
2.2830 |
3.5656 |
| H7 |
2.1458 |
3.1819 |
1.1032 |
3.0190 |
1.7723 |
1.7894 |
| 3.1546 |
3.9062 |
| H8 |
2.0859 |
3.5971 |
2.5882 |
1.0173 |
3.5171 |
2.2830 |
3.1546 |
| 1.7519 |
| H9 |
2.0538 |
2.7878 |
3.3635 |
1.0180 |
4.1190 |
3.5656 |
3.9062 |
1.7519 |
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Maximum atom distance is 4.1190Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.967 |
|
S2 |
C1 |
N4 |
122.160 |
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C3 |
C1 |
N4 |
114.857 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.807 |
|
C1 |
C3 |
H6 |
112.981 |
|
C1 |
C3 |
H7 |
109.112 |
|
C1 |
N4 |
H8 |
122.227 |
|
C1 |
N4 |
H9 |
118.968 |
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H5 |
C3 |
H6 |
109.206 |
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H5 |
C3 |
H7 |
107.212 |
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H6 |
C3 |
H7 |
108.348 |
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H8 |
N4 |
H9 |
118.799 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.