All results from a given calculation for H2CNCN (cyanamide, methylene)
using model chemistry: CCSD/daug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
1A' |
|
Energy calculated at CCSD/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -186.527654 |
| Energy at 298.15K | |
| HF Energy | -185.817347 |
| Nuclear repulsion energy | 92.365802 |
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/daug-cc-pVTZ
Geometric Data calculated at CCSD/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.085 |
-1.539 |
0.000 |
| N2 |
-0.640 |
-0.488 |
0.000 |
| C3 |
0.000 |
0.709 |
0.000 |
| N4 |
0.458 |
1.773 |
0.000 |
| H5 |
-0.418 |
-2.498 |
0.000 |
| H6 |
1.173 |
-1.517 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 | | 1.2760 | 2.2494 | 3.3323 | 1.0833 | 1.0883 |
N2 | 1.2760 | | 1.3577 | 2.5137 | 2.0214 | 2.0846 | C3 | 2.2494 | 1.3577 | | 1.1582 | 3.2341 | 2.5169 | N4 | 3.3323 | 2.5137 | 1.1582 | | 4.3595 | 3.3669 | H5 | 1.0833 | 2.0214 | 3.2341 | 4.3595 | | 1.8693 | H6 | 1.0883 | 2.0846 | 2.5169 | 3.3669 | 1.8693 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N2 |
C3 |
117.284 |
|
N2 |
C1 |
H5 |
117.682 |
| N2 |
C1 |
H6 |
123.499 |
|
N2 |
C3 |
N4 |
175.219 |
| H5 |
C1 |
H6 |
118.820 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability