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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
B2PLYP/6-31G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2802 |
0.0602 |
-0.0133 |
|
0.2775 |
-0.0715 |
-0.0133 |
S2 |
-1.3692 |
-0.1160 |
0.0006 |
|
-1.3634 |
0.1713 |
0.0006 |
C3 |
1.2395 |
-1.1071 |
0.0002 |
|
1.2832 |
1.0561 |
0.0002 |
N4 |
0.8802 |
1.2679 |
0.0001 |
|
0.8283 |
-1.3024 |
0.0001 |
H5 |
0.7463 |
-1.9987 |
-0.3748 |
|
0.8264 |
1.9670 |
-0.3748 |
H6 |
2.1284 |
-0.9034 |
-0.6025 |
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2.1632 |
0.8167 |
-0.6025 |
H7 |
1.5618 |
-1.2988 |
1.0269 |
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1.6130 |
1.2346 |
1.0269 |
H8 |
1.8821 |
1.3658 |
-0.0088 |
|
1.8254 |
-1.4407 |
-0.0088 |
H9 |
0.3099 |
2.0979 |
0.0281 |
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0.2249 |
-2.1087 |
0.0281 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
| 1.6588 |
1.5110 |
1.3486 |
2.1418 |
2.1661 |
2.1381 |
2.0666 |
2.0383 |
S2 |
1.6588 |
| 2.7906 |
2.6411 |
2.8568 |
3.6356 |
3.3231 |
3.5732 |
2.7788 |
C3 |
1.5110 |
2.7906 |
| 2.4020 |
1.0857 |
1.0932 |
1.0931 |
2.5551 |
3.3372 |
N4 |
1.3486 |
2.6411 |
2.4020 |
| 3.2908 |
2.5760 |
2.8472 |
1.0067 |
1.0074 |
H5 |
2.1418 |
2.8568 |
1.0857 |
3.2908 |
| 1.7782 |
1.7663 |
3.5699 |
4.1394 |
H6 |
2.1661 |
3.6356 |
1.0932 |
2.5760 |
1.7782 |
| 1.7699 |
2.3585 |
3.5654 |
H7 |
2.1381 |
3.3231 |
1.0931 |
2.8472 |
1.7663 |
1.7699 |
| 2.8766 |
3.7552 |
H8 |
2.0666 |
3.5732 |
2.5551 |
1.0067 |
3.5699 |
2.3585 |
2.8766 |
| 1.7347 |
H9 |
2.0383 |
2.7788 |
3.3372 |
1.0074 |
4.1394 |
3.5654 |
3.7552 |
1.7347 |
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Maximum atom distance is 4.1394Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
123.308 |
|
S2 |
C1 |
N4 |
122.511 |
C3 |
C1 |
N4 |
114.157 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H5 |
110.057 |
|
C1 |
C3 |
H6 |
111.556 |
C1 |
C3 |
H7 |
109.335 |
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C1 |
N4 |
H8 |
121.993 |
C1 |
N4 |
H9 |
119.086 |
|
H5 |
C3 |
H6 |
109.391 |
H5 |
C3 |
H7 |
108.321 |
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H6 |
C3 |
H7 |
108.103 |
H8 |
N4 |
H9 |
118.919 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.