All results from a given calculation for CHNH2 (aminomethylene)
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 | -94.489914 |
| Energy at 298.15K | |
| HF Energy | -94.026484 |
| Nuclear repulsion energy | 33.047244 |
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) |
| C1 |
0.063 |
0.783 |
0.000 |
| N2 |
0.063 |
-0.523 |
0.000 |
| H3 |
-0.995 |
1.089 |
0.000 |
| H4 |
-0.758 |
-1.111 |
0.000 |
| H5 |
0.937 |
-1.017 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 | | 1.3055 | 1.1012 | 2.0640 | 2.0010 |
N2 | 1.3055 | | 1.9274 | 1.0097 | 1.0045 | H3 | 1.1012 | 1.9274 | | 2.2123 | 2.8578 | H4 | 2.0640 | 1.0097 | 2.2123 | | 1.6977 | H5 | 2.0010 | 1.0045 | 2.8578 | 1.6977 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N2 |
H4 |
125.643 |
|
C1 |
N2 |
H5 |
119.474 |
| N2 |
C1 |
H3 |
106.116 |
|
H4 |
N2 |
H5 |
114.882 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability