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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
HF/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3181 |
0.0707 |
-0.0038 |
|
0.3208 |
0.0572 |
-0.0038 |
| S2 |
-1.3883 |
-0.1062 |
0.0001 |
|
-1.3916 |
-0.0471 |
-0.0001 |
| C3 |
1.2345 |
-1.1186 |
-0.0004 |
|
1.1859 |
-1.1701 |
-0.0002 |
| N4 |
0.9027 |
1.2611 |
0.0003 |
|
0.9555 |
1.2216 |
0.0003 |
| H5 |
0.9653 |
-1.7847 |
-0.8070 |
|
0.8887 |
-1.8242 |
-0.8068 |
| H6 |
2.2773 |
-0.8423 |
-0.1002 |
|
2.2395 |
-0.9383 |
-0.0998 |
| H7 |
1.1033 |
-1.6651 |
0.9243 |
|
1.0315 |
-1.7103 |
0.9246 |
| H8 |
1.8898 |
1.3688 |
-0.0022 |
|
1.9463 |
1.2873 |
-0.0021 |
| H9 |
0.3429 |
2.0821 |
0.0066 |
|
0.4310 |
2.0657 |
0.0065 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.7156 |
1.5015 |
1.3262 |
2.1229 |
2.1636 |
2.1192 |
2.0385 |
2.0115 |
| S2 |
1.7156 |
| 2.8115 |
2.6680 |
3.0014 |
3.7402 |
3.0810 |
3.5947 |
2.7903 |
| C3 |
1.5015 |
2.8115 |
| 2.4028 |
1.0802 |
1.0834 |
1.0821 |
2.5724 |
3.3226 |
| N4 |
1.3262 |
2.6680 |
2.4028 |
| 3.1516 |
2.5147 |
3.0752 |
0.9930 |
0.9937 |
| H5 |
2.1229 |
3.0014 |
1.0802 |
3.1516 |
| 1.7633 |
1.7410 |
3.3834 |
4.0002 |
| H6 |
2.1636 |
3.7402 |
1.0834 |
2.5147 |
1.7633 |
| 1.7620 |
2.2470 |
3.5079 |
| H7 |
2.1192 |
3.0810 |
1.0821 |
3.0752 |
1.7410 |
1.7620 |
| 3.2683 |
3.9321 |
| H8 |
2.0385 |
3.5947 |
2.5724 |
0.9930 |
3.3834 |
2.2470 |
3.2683 |
| 1.7035 |
| H9 |
2.0115 |
2.7903 |
3.3226 |
0.9937 |
4.0002 |
3.5079 |
3.9321 |
1.7035 |
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Maximum atom distance is 4.0002Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
121.694 |
|
S2 |
C1 |
N4 |
122.074 |
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C3 |
C1 |
N4 |
116.231 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.549 |
|
C1 |
C3 |
H6 |
112.656 |
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C1 |
C3 |
H7 |
109.146 |
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C1 |
N4 |
H8 |
122.382 |
|
C1 |
N4 |
H9 |
119.556 |
|
H5 |
C3 |
H6 |
109.174 |
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H5 |
C3 |
H7 |
107.252 |
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H6 |
C3 |
H7 |
108.916 |
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H8 |
N4 |
H9 |
118.062 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.