All results from a given calculation for NH2NO (Nitrosamide)
using model chemistry: CCSD(T)/cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at CCSD(T)/cc-pVQZ
| hartrees |
Energy at 0K | -185.644470 |
Energy at 298.15K | |
HF Energy | -184.916107 |
Nuclear repulsion energy | 72.271206 |
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(T)/cc-pVQZ
Geometric Data calculated at CCSD(T)/cc-pVQZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-1.117 |
0.222 |
0.005 |
N2 |
-0.145 |
-0.508 |
0.004 |
N3 |
1.017 |
0.148 |
-0.042 |
H4 |
0.997 |
1.151 |
0.091 |
H5 |
1.836 |
-0.403 |
0.139 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
N3 |
H4 |
H5 |
O1 | | 1.2150 | 2.1353 | 2.3108 | 3.0206 |
N2 | 1.2150 | | 1.3354 | 2.0165 | 1.9882 | N3 | 2.1353 | 1.3354 | | 1.0120 | 1.0035 | H4 | 2.3108 | 2.0165 | 1.0120 | | 1.7666 | H5 | 3.0206 | 1.9882 | 1.0035 | 1.7666 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
N3 |
113.621 |
|
N2 |
N3 |
H4 |
117.754 |
N2 |
N3 |
H5 |
115.718 |
|
H4 |
N3 |
H5 |
122.449 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability