All results from a given calculation for H2NCHCHNH2 (diaminoethylene)
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 |
C2 |
1A |
Energy calculated at CISD/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -188.845581 |
| Energy at 298.15K | |
| HF Energy | -188.169424 |
| Nuclear repulsion energy | 118.461126 |
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 C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.312 |
0.583 |
0.023 |
| C2 |
-0.312 |
-0.583 |
0.023 |
| N3 |
-0.312 |
1.840 |
-0.099 |
| N4 |
0.312 |
-1.840 |
-0.099 |
| H5 |
1.388 |
0.622 |
0.025 |
| H6 |
-1.388 |
-0.622 |
0.025 |
| H7 |
-1.310 |
1.780 |
-0.058 |
| H8 |
1.310 |
-1.780 |
-0.058 |
| H9 |
0.008 |
2.494 |
0.588 |
| H10 |
-0.008 |
-2.494 |
0.588 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 | | 1.3219 | 1.4081 | 2.4256 | 1.0772 | 2.0835 | 2.0173 | 2.5663 | 2.0158 | 3.1446 |
C2 | 1.3219 | | 2.4256 | 1.4081 | 2.0835 | 1.0772 | 2.5663 | 2.0173 | 3.1446 | 2.0158 | N3 | 1.4081 | 2.4256 | | 3.7316 | 2.0944 | 2.6897 | 1.0013 | 3.9663 | 1.0013 | 4.3983 | N4 | 2.4256 | 1.4081 | 3.7316 | | 2.6897 | 2.0944 | 3.9663 | 1.0013 | 4.3983 | 1.0013 | H5 | 1.0772 | 2.0835 | 2.0944 | 2.6897 | | 3.0423 | 2.9374 | 2.4045 | 2.3930 | 3.4607 | H6 | 2.0835 | 1.0772 | 2.6897 | 2.0944 | 3.0423 | | 2.4045 | 2.9374 | 3.4607 | 2.3930 | H7 | 2.0173 | 2.5663 | 1.0013 | 3.9663 | 2.9374 | 2.4045 | | 4.4200 | 1.6327 | 4.5143 | H8 | 2.5663 | 2.0173 | 3.9663 | 1.0013 | 2.4045 | 2.9374 | 4.4200 | | 4.5143 | 1.6327 | H9 | 2.0158 | 3.1446 | 1.0013 | 4.3983 | 2.3930 | 3.4607 | 1.6327 | 4.5143 | | 4.9881 | H10 | 3.1446 | 2.0158 | 4.3983 | 1.0013 | 3.4607 | 2.3930 | 4.5143 | 1.6327 | 4.9881 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
N4 |
125.343 |
|
C1 |
C2 |
H6 |
120.210 |
| C1 |
N3 |
H7 |
112.609 |
|
C1 |
N3 |
H9 |
112.480 |
| C2 |
C1 |
N3 |
125.343 |
|
C2 |
C1 |
H5 |
120.210 |
| C2 |
N4 |
H8 |
112.609 |
|
C2 |
N4 |
H10 |
112.480 |
| N3 |
C1 |
H5 |
114.199 |
|
N4 |
C2 |
H6 |
114.199 |
| H7 |
N3 |
H9 |
109.229 |
|
H8 |
N4 |
H10 |
109.229 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability