All results from a given calculation for HNCCNH (Ethenediimine)
using model chemistry: CCSD=FULL/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2H |
1AG |
Energy calculated at CCSD=FULL/daug-cc-pVTZ
| hartrees |
Energy at 0K | -186.542800 |
Energy at 298.15K | |
HF Energy | -185.749065 |
Nuclear repulsion energy | 89.910204 |
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/daug-cc-pVTZ
Geometric Data calculated at CCSD=FULL/daug-cc-pVTZ
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.226 |
-0.606 |
0.000 |
C2 |
-0.226 |
0.606 |
0.000 |
N3 |
0.226 |
-1.845 |
0.000 |
N4 |
-0.226 |
1.845 |
0.000 |
H5 |
1.170 |
-2.226 |
0.000 |
H6 |
-1.170 |
2.226 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
C1 | | 1.2924 | 1.2396 | 2.4919 | 1.8756 | 3.1568 |
C2 | 1.2924 | | 2.4919 | 1.2396 | 3.1568 | 1.8756 | N3 | 1.2396 | 2.4919 | | 3.7179 | 1.0182 | 4.3039 | N4 | 2.4919 | 1.2396 | 3.7179 | | 4.3039 | 1.0182 | H5 | 1.8756 | 3.1568 | 1.0182 | 4.3039 | | 5.0296 | H6 | 3.1568 | 1.8756 | 4.3039 | 1.0182 | 5.0296 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
159.571 |
|
C1 |
N3 |
H5 |
111.975 |
C2 |
C1 |
N3 |
159.571 |
|
C2 |
N4 |
H6 |
111.975 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability