All results from a given calculation for HNCCNH (Ethenediimine)
using model chemistry: QCISD/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 QCISD/daug-cc-pVTZ
| hartrees |
Energy at 0K | -186.472334 |
Energy at 298.15K | |
HF Energy | -185.747185 |
Nuclear repulsion energy | 89.434810 |
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 QCISD/daug-cc-pVTZ
Geometric Data calculated at QCISD/daug-cc-pVTZ
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.252 |
-0.601 |
0.000 |
C2 |
-0.252 |
0.601 |
0.000 |
N3 |
0.252 |
-1.848 |
0.000 |
N4 |
-0.252 |
1.848 |
0.000 |
H5 |
1.200 |
-2.226 |
0.000 |
H6 |
-1.200 |
2.226 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
C1 | | 1.3042 | 1.2468 | 2.5009 | 1.8809 | 3.1784 |
C2 | 1.3042 | | 2.5009 | 1.2468 | 3.1784 | 1.8809 | N3 | 1.2468 | 2.5009 | | 3.7305 | 1.0208 | 4.3250 | N4 | 2.5009 | 1.2468 | 3.7305 | | 4.3250 | 1.0208 | H5 | 1.8809 | 3.1784 | 1.0208 | 4.3250 | | 5.0576 | H6 | 3.1784 | 1.8809 | 4.3250 | 1.0208 | 5.0576 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
157.261 |
|
C1 |
N3 |
H5 |
111.707 |
C2 |
C1 |
N3 |
157.261 |
|
C2 |
N4 |
H6 |
111.707 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability