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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
mPW1PW91/6-311G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2820 |
0.0626 |
-0.0146 |
|
0.2846 |
0.0497 |
-0.0144 |
S2 |
-1.3620 |
-0.1144 |
0.0008 |
|
-1.3658 |
-0.0523 |
-0.0001 |
C3 |
1.2290 |
-1.1048 |
-0.0005 |
|
1.1775 |
-1.1595 |
-0.0001 |
N4 |
0.8772 |
1.2630 |
-0.0018 |
|
0.9337 |
1.2218 |
-0.0008 |
H5 |
0.7536 |
-1.9802 |
-0.4329 |
|
0.6631 |
-2.0123 |
-0.4331 |
H6 |
2.1549 |
-0.8928 |
-0.5424 |
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2.1124 |
-0.9896 |
-0.5414 |
H7 |
1.4903 |
-1.3417 |
1.0347 |
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1.4271 |
-1.4084 |
1.0351 |
H8 |
1.8771 |
1.3644 |
-0.0005 |
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1.9372 |
1.2777 |
0.0012 |
H9 |
0.3096 |
2.0921 |
0.0320 |
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0.4043 |
2.0758 |
0.0329 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
| 1.6536 |
1.5033 |
1.3399 |
2.1379 |
2.1677 |
2.1290 |
2.0589 |
2.0302 |
S2 |
1.6536 |
| 2.7738 |
2.6289 |
2.8540 |
3.6427 |
3.2727 |
3.5607 |
2.7683 |
C3 |
1.5033 |
2.7738 |
| 2.3938 |
1.0860 |
1.0936 |
1.0936 |
2.5529 |
3.3266 |
N4 |
1.3399 |
2.6289 |
2.3938 |
| 3.2741 |
2.5636 |
2.8695 |
1.0050 |
1.0053 |
H5 |
2.1379 |
2.8540 |
1.0860 |
3.2741 |
| 1.7771 |
1.7618 |
3.5547 |
4.1227 |
H6 |
2.1677 |
3.6427 |
1.0936 |
2.5636 |
1.7771 |
| 1.7693 |
2.3379 |
3.5559 |
H7 |
2.1290 |
3.2727 |
1.0936 |
2.8695 |
1.7618 |
1.7693 |
| 2.9230 |
3.7669 |
H8 |
2.0589 |
3.5607 |
2.5529 |
1.0050 |
3.5547 |
2.3379 |
2.9230 |
| 1.7285 |
H9 |
2.0302 |
2.7683 |
3.3266 |
1.0053 |
4.1227 |
3.5559 |
3.7669 |
1.7285 |
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Maximum atom distance is 4.1227Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
122.895 |
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S2 |
C1 |
N4 |
122.510 |
C3 |
C1 |
N4 |
114.568 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H5 |
110.276 |
|
C1 |
C3 |
H6 |
112.219 |
C1 |
C3 |
H7 |
109.123 |
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C1 |
N4 |
H8 |
122.167 |
C1 |
N4 |
H9 |
119.229 |
|
H5 |
C3 |
H6 |
109.243 |
H5 |
C3 |
H7 |
107.870 |
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H6 |
C3 |
H7 |
107.988 |
H8 |
N4 |
H9 |
118.585 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.