All results from a given calculation for CHNH2 (aminomethylene)
using model chemistry: CCSD/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/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -94.430062 |
| Energy at 298.15K | |
| HF Energy | -94.026298 |
| Nuclear repulsion energy | 32.959714 |
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/aug-cc-pVQZ
Geometric Data calculated at CCSD/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.063 |
0.785 |
0.000 |
| N2 |
0.063 |
-0.524 |
0.000 |
| H3 |
-0.999 |
1.089 |
0.000 |
| H4 |
-0.759 |
-1.114 |
0.000 |
| H5 |
0.939 |
-1.019 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 | | 1.3096 | 1.1043 | 2.0695 | 2.0056 |
N2 | 1.3096 | | 1.9314 | 1.0115 | 1.0063 | H3 | 1.1043 | 1.9314 | | 2.2162 | 2.8634 | H4 | 2.0695 | 1.0115 | 2.2162 | | 1.7009 | H5 | 2.0056 | 1.0063 | 2.8634 | 1.7009 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N2 |
H4 |
125.668 |
|
C1 |
N2 |
H5 |
119.426 |
| N2 |
C1 |
H3 |
105.971 |
|
H4 |
N2 |
H5 |
114.906 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability