All results from a given calculation for HNO2 (Nitrous acid)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -205.193674 |
Energy at 298.15K | |
HF Energy | -204.642374 |
Nuclear repulsion energy | 68.915056 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
1.774 |
-0.135 |
0.000 |
O2 |
0.909 |
-0.582 |
0.000 |
N3 |
0.000 |
0.525 |
0.000 |
O4 |
-1.130 |
0.140 |
0.000 |
Atom - Atom Distances (Å)
|
H1 |
O2 |
N3 |
O4 |
H1 | | 0.9740 | 1.8931 | 2.9175 |
O2 | 0.9740 | | 1.4322 | 2.1629 | N3 | 1.8931 | 1.4322 | | 1.1943 | O4 | 2.9175 | 2.1629 | 1.1943 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
O2 |
N3 |
102.075 |
|
O2 |
N3 |
O4 |
110.546 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability