All results from a given calculation for HN=C=C(CN)2 (Dicyanoketenimine)
using model chemistry: QCISD/aug-cc-pVDZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at QCISD/aug-cc-pVDZ
| hartrees |
Energy at 0K | -316.373642 |
Energy at 298.15K | |
HF Energy | -315.357067 |
Nuclear repulsion energy | 209.740725 |
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/aug-cc-pVDZ
Geometric Data calculated at QCISD/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.007 |
-0.055 |
0.000 |
C2 |
-0.007 |
1.295 |
0.000 |
N3 |
0.139 |
2.508 |
0.000 |
C4 |
-0.007 |
-0.770 |
1.258 |
C5 |
-0.007 |
-0.770 |
-1.258 |
N6 |
-0.007 |
-1.348 |
2.279 |
N7 |
-0.007 |
-1.348 |
-2.279 |
H8 |
-0.690 |
3.110 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 | | 1.3500 | 2.5672 | 1.4472 | 1.4472 | 2.6206 | 2.6206 | 3.2373 |
C2 | 1.3500 | | 1.2219 | 2.4185 | 2.4185 | 3.4902 | 3.4902 | 1.9386 | N3 | 2.5672 | 1.2219 | | 3.5148 | 3.5148 | 4.4819 | 4.4819 | 1.0238 | C4 | 1.4472 | 2.4185 | 3.5148 | | 2.5157 | 1.1734 | 3.5839 | 4.1357 | C5 | 1.4472 | 2.4185 | 3.5148 | 2.5157 | | 3.5839 | 1.1734 | 4.1357 | N6 | 2.6206 | 3.4902 | 4.4819 | 1.1734 | 3.5839 | | 4.5584 | 5.0530 | N7 | 2.6206 | 3.4902 | 4.4819 | 3.5839 | 1.1734 | 4.5584 | | 5.0530 | H8 | 3.2373 | 1.9386 | 1.0238 | 4.1357 | 4.1357 | 5.0530 | 5.0530 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
173.135 |
|
C1 |
C4 |
N6 |
179.853 |
C1 |
C5 |
N7 |
179.853 |
|
C2 |
C1 |
C4 |
119.638 |
C2 |
C1 |
C5 |
119.638 |
|
C2 |
N3 |
H8 |
119.112 |
C4 |
C1 |
C5 |
120.725 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability