|
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 HNCO (Isocyanic acid)
1A' CS
1910171554
InChI=1S/CHNO/c2-1-3/h2H INChIKey=OWIKHYCFFJSOEH-UHFFFAOYSA-N
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.4376 |
-1.3151 |
0.0000 |
|
-0.5162 |
1.8788 |
0.0000 |
| N2 |
0.4617 |
-1.0727 |
0.0000 |
|
-0.7448 |
0.8995 |
0.0000 |
| C3 |
0.0000 |
0.0506 |
0.0000 |
|
0.0450 |
-0.0230 |
0.0000 |
| O4 |
-0.5837 |
1.0650 |
0.0000 |
|
0.6824 |
-1.0046 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
C3 |
O4 |
| H1 |
|
1.0056 |
1.9829 |
3.1226 |
| N2 |
1.0056 |
|
1.2144 |
2.3796 |
| C3 |
1.9829 |
1.2144 |
|
1.1704 |
| O4 |
3.1226 |
2.3796 |
1.1704 |
|
Maximum atom distance is 3.1226Å
between atoms H1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C3 |
O4 |
172.430 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C3 |
126.294 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.