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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
B3LYPultrafine/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2859 |
0.0624 |
-0.0130 |
|
0.2829 |
-0.0749 |
-0.0130 |
| S2 |
-1.3683 |
-0.1148 |
0.0004 |
|
-1.3619 |
0.1746 |
0.0004 |
| C3 |
1.2352 |
-1.1099 |
-0.0007 |
|
1.2826 |
1.0547 |
-0.0007 |
| N4 |
0.8811 |
1.2693 |
-0.0000 |
|
0.8246 |
-1.3067 |
0.0000 |
| H5 |
0.7904 |
-1.9557 |
-0.5175 |
|
0.8753 |
1.9192 |
-0.5176 |
| H6 |
2.1970 |
-0.8681 |
-0.4610 |
|
2.2329 |
0.7711 |
-0.4610 |
| H7 |
1.4191 |
-1.4106 |
1.0343 |
|
1.4795 |
1.3471 |
1.0343 |
| H8 |
1.8830 |
1.3722 |
-0.0098 |
|
1.8211 |
-1.4534 |
-0.0098 |
| H9 |
0.3091 |
2.0986 |
0.0292 |
|
0.2169 |
-2.1101 |
0.0292 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6637 |
1.5085 |
1.3457 |
2.1405 |
2.1723 |
2.1332 |
2.0655 |
2.0367 |
| S2 |
1.6637 |
| 2.7872 |
2.6411 |
2.8839 |
3.6731 |
3.2431 |
3.5752 |
2.7773 |
| C3 |
1.5085 |
2.7872 |
| 2.4054 |
1.0864 |
1.0934 |
1.0933 |
2.5653 |
3.3396 |
| N4 |
1.3457 |
2.6411 |
2.4054 |
| 3.2675 |
2.5520 |
2.9225 |
1.0073 |
1.0078 |
| H5 |
2.1405 |
2.8839 |
1.0864 |
3.2675 |
| 1.7789 |
1.7608 |
3.5393 |
4.1192 |
| H6 |
2.1723 |
3.6731 |
1.0934 |
2.5520 |
1.7789 |
| 1.7707 |
2.3068 |
3.5505 |
| H7 |
2.1332 |
3.2431 |
1.0933 |
2.9225 |
1.7608 |
1.7707 |
| 3.0083 |
3.8153 |
| H8 |
2.0655 |
3.5752 |
2.5653 |
1.0073 |
3.5393 |
2.3068 |
3.0083 |
| 1.7339 |
| H9 |
2.0367 |
2.7773 |
3.3396 |
1.0078 |
4.1192 |
3.5505 |
3.8153 |
1.7339 |
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Maximum atom distance is 4.1192Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.878 |
|
S2 |
C1 |
N4 |
122.354 |
|
C3 |
C1 |
N4 |
114.747 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.088 |
|
C1 |
C3 |
H6 |
112.227 |
|
C1 |
C3 |
H7 |
109.105 |
|
C1 |
N4 |
H8 |
122.103 |
|
C1 |
N4 |
H9 |
119.160 |
|
H5 |
C3 |
H6 |
109.393 |
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H5 |
C3 |
H7 |
107.764 |
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H6 |
C3 |
H7 |
108.142 |
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H8 |
N4 |
H9 |
118.735 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.