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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=
B3LYP/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
1.2965 |
1.0134 |
0.0000 |
|
0.0259 |
1.6454 |
0.0000 |
C2 |
0.0000 |
0.7794 |
0.0000 |
|
0.6216 |
0.4703 |
0.0000 |
S3 |
-0.6419 |
-0.8720 |
0.0000 |
|
-0.3082 |
-1.0380 |
0.0000 |
H4 |
1.4012 |
2.0844 |
0.0000 |
|
0.8169 |
2.3750 |
0.0000 |
H5 |
-0.8003 |
1.5473 |
0.0000 |
|
1.7168 |
0.2953 |
0.0000 |
H6 |
0.5932 |
-1.4500 |
0.0000 |
|
-1.5143 |
-0.4017 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
H5 |
H6 |
N1 |
|
1.3175 |
2.7041 |
1.0761 |
2.1637 |
2.5618 |
C2 |
1.3175 |
| 1.7718 |
1.9147 |
1.1091 |
2.3070 |
S3 |
2.7041 |
1.7718 |
| 3.5936 |
2.4245 |
1.3637 |
H4 |
1.0761 |
1.9147 |
3.5936 |
| 2.2660 |
3.6255 |
H5 |
2.1637 |
1.1091 |
2.4245 |
2.2660 |
| 3.3054 |
H6 |
2.5618 |
2.3070 |
1.3637 |
3.6255 |
3.3054 |
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Maximum atom distance is 3.6255Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
121.470 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H5 |
125.954 |
|
C2 |
N1 |
H4 |
105.810 |
C2 |
S3 |
H6 |
93.837 |
|
S3 |
C2 |
H5 |
112.576 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.