|
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
MP2=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.6122 |
-1.1010 |
0.0000 |
|
0.0316 |
1.9521 |
0.0000 |
| N2 |
0.6111 |
-1.0096 |
0.0000 |
|
-0.4717 |
1.0818 |
0.0000 |
| C3 |
0.0000 |
0.0535 |
0.0000 |
|
0.0437 |
-0.0309 |
0.0000 |
| O4 |
-0.7362 |
0.9809 |
0.0000 |
|
0.3760 |
-1.1674 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
C3 |
O4 |
| H1 |
|
1.0053 |
1.9830 |
3.1384 |
| N2 |
1.0053 |
|
1.2263 |
2.4037 |
| C3 |
1.9830 |
1.2263 |
|
1.1841 |
| O4 |
3.1384 |
2.4037 |
1.1841 |
|
Maximum atom distance is 3.1384Å
between atoms H1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C3 |
O4 |
171.445 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C3 |
125.106 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.