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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 NHCHSH (Methanimidothioic acid)
1A' CS
1910171554
InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) INChIKey=
B2PLYP/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
1.3003 |
1.0091 |
0.0000 |
|
0.0088 |
1.6459 |
0.0000 |
C2 |
0.0000 |
0.7800 |
0.0000 |
|
0.6188 |
0.4750 |
0.0000 |
S3 |
-0.6438 |
-0.8706 |
0.0000 |
|
-0.2986 |
-1.0408 |
0.0000 |
H4 |
1.4064 |
2.0766 |
0.0000 |
|
0.7910 |
2.3801 |
0.0000 |
H5 |
-0.7916 |
1.5547 |
0.0000 |
|
1.7153 |
0.3187 |
0.0000 |
H6 |
0.5847 |
-1.4461 |
0.0000 |
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-1.5031 |
-0.4167 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
H5 |
H6 |
N1 |
|
1.3203 |
2.7042 |
1.0728 |
2.1619 |
2.5573 |
C2 |
1.3203 |
| 1.7717 |
1.9129 |
1.1076 |
2.3016 |
S3 |
2.7042 |
1.7717 |
| 3.5902 |
2.4298 |
1.3566 |
H4 |
1.0728 |
1.9129 |
3.5902 |
| 2.2592 |
3.6173 |
H5 |
2.1619 |
1.1076 |
2.4298 |
2.2592 |
| 3.3014 |
H6 |
2.5573 |
2.3016 |
1.3566 |
3.6173 |
3.3014 |
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Maximum atom distance is 3.6173Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
121.299 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H5 |
125.629 |
|
C2 |
N1 |
H4 |
105.669 |
C2 |
S3 |
H6 |
93.791 |
|
S3 |
C2 |
H5 |
113.071 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.