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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
B2PLYP/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2790 |
0.0580 |
-0.0043 |
|
0.2763 |
-0.0699 |
-0.0043 |
| S2 |
-1.3653 |
-0.1169 |
0.0001 |
|
-1.3590 |
0.1755 |
0.0001 |
| C3 |
1.2366 |
-1.1043 |
-0.0002 |
|
1.2829 |
1.0501 |
-0.0002 |
| N4 |
0.8751 |
1.2658 |
0.0001 |
|
0.8199 |
-1.3023 |
0.0001 |
| H5 |
0.6957 |
-2.0360 |
-0.1085 |
|
0.7826 |
2.0042 |
-0.1084 |
| H6 |
1.9592 |
-1.0088 |
-0.8125 |
|
2.0008 |
0.9237 |
-0.8124 |
| H7 |
1.7904 |
-1.1231 |
0.9401 |
|
1.8370 |
1.0451 |
0.9402 |
| H8 |
1.8752 |
1.3617 |
-0.0048 |
|
1.8149 |
-1.4411 |
-0.0047 |
| H9 |
0.3055 |
2.0940 |
0.0102 |
|
0.2152 |
-2.1052 |
0.0102 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6536 |
1.5059 |
1.3469 |
2.1375 |
2.1480 |
2.1380 |
2.0609 |
2.0363 |
| S2 |
1.6536 |
| 2.7830 |
2.6327 |
2.8182 |
3.5367 |
3.4431 |
3.5619 |
2.7712 |
| C3 |
1.5059 |
2.7830 |
| 2.3975 |
1.0827 |
1.0913 |
1.0915 |
2.5474 |
3.3311 |
| N4 |
1.3469 |
2.6327 |
2.3975 |
| 3.3084 |
2.6475 |
2.7255 |
1.0047 |
1.0052 |
| H5 |
2.1375 |
2.8182 |
1.0827 |
3.3084 |
| 1.7740 |
1.7695 |
3.5981 |
4.1500 |
| H6 |
2.1480 |
3.5367 |
1.0913 |
2.6475 |
1.7740 |
| 1.7644 |
2.5058 |
3.6109 |
| H7 |
2.1380 |
3.4431 |
1.0915 |
2.7255 |
1.7695 |
1.7644 |
| 2.6598 |
3.6633 |
| H8 |
2.0609 |
3.5619 |
2.5474 |
1.0047 |
3.5981 |
2.5058 |
2.6598 |
| 1.7321 |
| H9 |
2.0363 |
2.7712 |
3.3311 |
1.0052 |
4.1500 |
3.6109 |
3.6633 |
1.7321 |
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Maximum atom distance is 4.1500Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
123.414 |
|
S2 |
C1 |
N4 |
122.334 |
|
C3 |
C1 |
N4 |
114.249 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.253 |
|
C1 |
C3 |
H6 |
110.576 |
|
C1 |
C3 |
H7 |
109.770 |
|
C1 |
N4 |
H8 |
121.743 |
|
C1 |
N4 |
H9 |
119.216 |
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H5 |
C3 |
H6 |
109.370 |
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H5 |
C3 |
H7 |
108.955 |
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H6 |
C3 |
H7 |
107.866 |
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H8 |
N4 |
H9 |
119.041 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.