|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HNCS (Isothiocyanic acid)
1A' CS
1910171554
InChI=1S/CHNS/c2-1-3/h2H INChIKey=GRHBQAYDJPGGLF-UHFFFAOYSA-N
TPSSh/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.1374 |
1.7134 |
0.0000 |
|
1.7110 |
-0.1641 |
0.0000 |
C2 |
0.0000 |
0.5212 |
0.0000 |
|
0.5211 |
-0.0081 |
0.0000 |
S3 |
0.0441 |
-1.1095 |
0.0000 |
|
-1.1087 |
0.0614 |
0.0000 |
H4 |
0.2562 |
2.6317 |
0.0000 |
|
2.6354 |
0.2152 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 |
|
1.2001 |
2.8287 |
0.9992 |
C2 |
1.2001 |
| 1.6313 |
2.1261 |
S3 |
2.8287 |
1.6313 |
| 3.7473 |
H4 |
0.9992 |
2.1261 |
3.7473 |
|
Maximum atom distance is 3.7473Å
between atoms S3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
174.974 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N1 |
H4 |
150.224 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.