All results from a given calculation for HNO3 (Nitric acid)
using model chemistry: QCISD/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at QCISD/daug-cc-pVTZ
| hartrees |
Energy at 0K | -280.504457 |
Energy at 298.15K | |
HF Energy | -279.565630 |
Nuclear repulsion energy | 127.143324 |
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/daug-cc-pVTZ
Geometric Data calculated at QCISD/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.148 |
0.000 |
O2 |
-0.280 |
-1.213 |
0.000 |
O3 |
1.171 |
0.441 |
0.000 |
O4 |
-0.966 |
0.844 |
0.000 |
H5 |
0.604 |
-1.610 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
O3 |
O4 |
H5 |
N1 | | 1.3896 | 1.2070 | 1.1910 | 1.8588 |
O2 | 1.3896 | | 2.2005 | 2.1688 | 0.9688 | O3 | 1.2070 | 2.2005 | | 2.1747 | 2.1283 | O4 | 1.1910 | 2.1688 | 2.1747 | | 2.9135 | H5 | 1.8588 | 0.9688 | 2.1283 | 2.9135 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
O2 |
H5 |
102.563 |
|
O2 |
N1 |
O3 |
115.693 |
O2 |
N1 |
O4 |
114.155 |
|
O3 |
N1 |
O4 |
130.152 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability