All results from a given calculation for CHNH2 (aminomethylene)
using model chemistry: CISD/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 CISD/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -94.376614 |
| Energy at 298.15K | |
| HF Energy | -94.020941 |
| Nuclear repulsion energy | 33.051814 |
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 CISD/daug-cc-pVTZ
Geometric Data calculated at CISD/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.063 |
0.783 |
0.000 |
| N2 |
0.063 |
-0.523 |
0.000 |
| H3 |
-0.994 |
1.089 |
0.000 |
| H4 |
-0.757 |
-1.109 |
0.000 |
| H5 |
0.936 |
-1.017 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 | | 1.3068 | 1.0996 | 2.0623 | 2.0005 |
N2 | 1.3068 | | 1.9273 | 1.0074 | 1.0027 | H3 | 1.0996 | 1.9273 | | 2.2103 | 2.8556 | H4 | 2.0623 | 1.0074 | 2.2103 | | 1.6954 | H5 | 2.0005 | 1.0027 | 2.8556 | 1.6954 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N2 |
H4 |
125.537 |
|
C1 |
N2 |
H5 |
119.460 |
| N2 |
C1 |
H3 |
106.118 |
|
H4 |
N2 |
H5 |
115.003 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability