All results from a given calculation for HCNO (fulminic acid)
using model chemistry: CCSD/aug-cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C*V |
1Σ |
Energy calculated at CCSD/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -168.341408 |
| Energy at 298.15K | |
| HF Energy | -167.709343 |
| Nuclear repulsion energy | 60.677771 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/aug-cc-pVQZ
Geometric Data calculated at CCSD/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.000 |
0.000 |
1.179 |
| N2 |
0.000 |
0.000 |
-0.022 |
| C3 |
0.000 |
0.000 |
-1.174 |
| H4 |
0.000 |
0.000 |
-2.233 |
Atom - Atom Distances (Å)
| |
O1 |
N2 |
C3 |
H4 |
| O1 | | 1.2016 | 2.3528 | 3.4120 |
N2 | 1.2016 | | 1.1513 | 2.2104 | C3 | 2.3528 | 1.1513 | | 1.0592 | H4 | 3.4120 | 2.2104 | 1.0592 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
N2 |
C3 |
180.000 |
|
N2 |
C3 |
H4 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability