All results from a given calculation for NH2OH (hydroxylamine)
using model chemistry: CCSD=FULL/aug-cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A' |
Energy calculated at CCSD=FULL/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -131.629423 |
| Energy at 298.15K | |
| HF Energy | -131.054671 |
| Nuclear repulsion energy | 39.636504 |
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=FULL/aug-cc-pVQZ
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
-0.010 |
0.696 |
0.000 |
| O2 |
-0.010 |
-0.729 |
0.000 |
| H3 |
-0.940 |
-0.941 |
0.000 |
| H4 |
0.544 |
0.947 |
0.807 |
| H5 |
0.544 |
0.947 |
-0.807 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
H3 |
H4 |
H5 |
| N1 | | 1.4250 | 1.8837 | 1.0106 | 1.0106 |
O2 | 1.4250 | | 0.9545 | 1.9406 | 1.9406 | H3 | 1.8837 | 0.9545 | | 2.5341 | 2.5341 | H4 | 1.0106 | 1.9406 | 2.5341 | | 1.6141 | H5 | 1.0106 | 1.9406 | 2.5341 | 1.6141 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
O2 |
H3 |
102.884 |
|
O2 |
N1 |
H4 |
104.356 |
| O2 |
N1 |
H5 |
104.356 |
|
H4 |
N1 |
H5 |
105.998 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability