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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 HNCO (Isocyanic acid)
1A' CS
1910171554
InChI=1S/CHNO/c2-1-3/h2H INChIKey=OWIKHYCFFJSOEH-UHFFFAOYSA-N
B1B95/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
1.2917 |
-1.6006 |
0.0000 |
|
-0.9450 |
1.8268 |
0.0000 |
N2 |
0.4515 |
-1.0619 |
0.0000 |
|
-0.7903 |
0.8408 |
0.0000 |
C3 |
0.0000 |
0.0431 |
0.0000 |
|
0.0395 |
-0.0174 |
0.0000 |
O4 |
-0.5565 |
1.0969 |
0.0000 |
|
0.7800 |
-0.9510 |
0.0000 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
C3 |
O4 |
H1 |
|
0.9981 |
2.0905 |
3.2699 |
N2 |
0.9981 |
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1.1937 |
2.3825 |
C3 |
2.0905 |
1.1937 |
|
1.1917 |
O4 |
3.2699 |
2.3825 |
1.1917 |
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Maximum atom distance is 3.2699Å
between atoms H1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C3 |
O4 |
174.385 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
H1 |
N2 |
C3 |
144.886 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.