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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 HOCN (cyanic acid)
1A' CS
1910171554
InChI=1S/CHNO/c2-1-3/h3H INChIKey=XLJMAIOERFSOGZ-UHFFFAOYSA-N
B3PW91/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0831 |
1.3311 |
0.0000 |
|
1.3336 |
-0.0119 |
0.0000 |
C2 |
0.0000 |
0.1782 |
0.0000 |
|
0.1777 |
-0.0127 |
0.0000 |
O3 |
-0.1602 |
-1.1052 |
0.0000 |
|
-1.1138 |
-0.0810 |
0.0000 |
H4 |
0.6996 |
-1.5452 |
0.0000 |
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-1.4914 |
0.8079 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
O3 |
H4 |
N1 |
|
1.1559 |
2.4484 |
2.9416 |
C2 |
1.1559 |
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1.2933 |
1.8599 |
O3 |
2.4484 |
1.2933 |
|
0.9658 |
H4 |
2.9416 |
1.8599 |
0.9658 |
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Maximum atom distance is 2.9416Å
between atoms N1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
O3 |
177.009 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C2 |
O3 |
H4 |
109.988 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.