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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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Geometry for CH3CSNH2 (Ethanethioamide)
1A C1
1910171554
InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4) INChIKey=YUKQRDCYNOVPGJ-UHFFFAOYSA-N
MP4=FULL/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2744 |
0.0565 |
-0.0006 |
|
0.2716 |
-0.0686 |
-0.0005 |
S2 |
-1.3734 |
-0.1133 |
-0.0001 |
|
-1.3671 |
0.1736 |
-0.0004 |
C3 |
1.2398 |
-1.1096 |
0.0001 |
|
1.2874 |
1.0539 |
0.0002 |
N4 |
0.8875 |
1.2653 |
0.0018 |
|
0.8309 |
-1.3032 |
0.0020 |
H5 |
0.6890 |
-2.0517 |
-0.0108 |
|
0.7786 |
2.0194 |
-0.0108 |
H6 |
1.8923 |
-1.0650 |
-0.8833 |
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1.9375 |
0.9807 |
-0.8830 |
H7 |
1.8759 |
-1.0762 |
0.8957 |
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1.9213 |
0.9926 |
0.8960 |
H8 |
1.8963 |
1.3581 |
-0.0073 |
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1.8347 |
-1.4402 |
-0.0069 |
H9 |
0.3242 |
2.1080 |
-0.0023 |
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0.2312 |
-2.1202 |
-0.0022 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
| 1.6565 |
1.5139 |
1.3554 |
2.1487 |
2.1575 |
2.1567 |
2.0796 |
2.0520 |
S2 |
1.6565 |
| 2.7967 |
2.6481 |
2.8304 |
3.5144 |
3.5054 |
3.5855 |
2.7957 |
C3 |
1.5139 |
2.7967 |
| 2.4009 |
1.0914 |
1.0991 |
1.0991 |
2.5535 |
3.3453 |
N4 |
1.3554 |
2.6481 |
2.4009 |
| 3.3230 |
2.6877 |
2.6942 |
1.0131 |
1.0136 |
H5 |
2.1487 |
2.8304 |
1.0914 |
3.3230 |
| 1.7840 |
1.7839 |
3.6172 |
4.1757 |
H6 |
2.1575 |
3.5144 |
1.0991 |
2.6877 |
1.7840 |
| 1.7791 |
2.5765 |
3.6473 |
H7 |
2.1567 |
3.5054 |
1.0991 |
2.6942 |
1.7839 |
1.7791 |
| 2.5964 |
3.6542 |
H8 |
2.0796 |
3.5855 |
2.5535 |
1.0131 |
3.6172 |
2.5765 |
2.5964 |
| 1.7418 |
H9 |
2.0520 |
2.7957 |
3.3453 |
1.0136 |
4.1757 |
3.6473 |
3.6542 |
1.7418 |
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Maximum atom distance is 4.1757Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
123.737 |
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S2 |
C1 |
N4 |
122.779 |
C3 |
C1 |
N4 |
113.484 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H5 |
110.067 |
|
C1 |
C3 |
H6 |
110.306 |
C1 |
C3 |
H7 |
110.244 |
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C1 |
N4 |
H8 |
122.144 |
C1 |
N4 |
H9 |
119.344 |
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H5 |
C3 |
H6 |
109.062 |
H5 |
C3 |
H7 |
109.057 |
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H6 |
C3 |
H7 |
108.060 |
H8 |
N4 |
H9 |
118.505 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.