|
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 HCNO (fulminic acid)
1A' CS
1910171554
InChI=1S/CHNO/c1-2-3/h1H INChIKey=UXKUODQYLDZXDL-UHFFFAOYSA-N
MP2/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.1987 |
-0.2869 |
0.0000 |
|
-1.2318 |
-0.0437 |
0.0000 |
| N2 |
0.0000 |
0.0972 |
0.0000 |
|
0.0193 |
0.0953 |
0.0000 |
| C3 |
1.2435 |
0.1412 |
0.0000 |
|
1.2468 |
-0.1080 |
0.0000 |
| H4 |
2.1283 |
0.7675 |
0.0000 |
|
2.2382 |
0.3305 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
N2 |
C3 |
H4 |
| O1 |
|
1.2587 |
2.4794 |
3.4901 |
| N2 |
1.2587 |
|
1.2443 |
2.2314 |
| C3 |
2.4794 |
1.2443 |
|
1.0840 |
| H4 |
3.4901 |
2.2314 |
1.0840 |
|
Maximum atom distance is 3.4901Å
between atoms O1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
N2 |
C3 |
164.254 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C3 |
H4 |
146.734 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.