All results from a given calculation for FONO (Nitrosyl hypofluorite)
using model chemistry: QCISD/aug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS cis |
1A' |
Energy calculated at QCISD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -304.429139 |
| Energy at 298.15K | |
| HF Energy | -303.474981 |
| Nuclear repulsion energy | 118.383450 |
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 QCISD/aug-cc-pVTZ
Geometric Data calculated at QCISD/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| F1 |
1.289 |
0.351 |
0.000 |
| O2 |
0.000 |
0.923 |
0.000 |
| N3 |
-0.999 |
-0.129 |
0.000 |
| O4 |
-0.577 |
-1.205 |
0.000 |
Atom - Atom Distances (Å)
| |
F1 |
O2 |
N3 |
O4 |
| F1 | | 1.4106 | 2.3376 | 2.4292 |
O2 | 1.4106 | | 1.4507 | 2.2049 | N3 | 2.3376 | 1.4507 | | 1.1558 | O4 | 2.4292 | 2.2049 | 1.1558 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F1 |
O2 |
N3 |
109.561 |
|
O2 |
N3 |
O4 |
115.072 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability