All results from a given calculation for C6N4 (Tetracyanoethylene)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D2H |
1AG |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -446.269809 |
Energy at 298.15K | |
HF Energy | -444.911149 |
Nuclear repulsion energy | 374.471377 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is D2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.679 |
C2 |
0.000 |
0.000 |
-0.679 |
C3 |
0.000 |
1.228 |
1.437 |
C4 |
0.000 |
-1.228 |
1.437 |
C5 |
0.000 |
1.228 |
-1.437 |
C6 |
0.000 |
-1.228 |
-1.437 |
N7 |
0.000 |
2.208 |
2.055 |
N8 |
0.000 |
-2.208 |
2.055 |
N9 |
0.000 |
2.208 |
-2.055 |
N10 |
0.000 |
-2.208 |
-2.055 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
N8 |
N9 |
N10 |
C1 | | 1.3577 | 1.4429 | 1.4429 | 2.4461 | 2.4461 | 2.6018 | 2.6018 | 3.5143 | 3.5143 |
C2 | 1.3577 | | 2.4461 | 2.4461 | 1.4429 | 1.4429 | 3.5143 | 3.5143 | 2.6018 | 2.6018 | C3 | 1.4429 | 2.4461 | | 2.4558 | 2.8734 | 3.7799 | 1.1589 | 3.4910 | 3.6270 | 4.8989 | C4 | 1.4429 | 2.4461 | 2.4558 | | 3.7799 | 2.8734 | 3.4910 | 1.1589 | 4.8989 | 3.6270 | C5 | 2.4461 | 1.4429 | 2.8734 | 3.7799 | | 2.4558 | 3.6270 | 4.8989 | 1.1589 | 3.4910 | C6 | 2.4461 | 1.4429 | 3.7799 | 2.8734 | 2.4558 | | 4.8989 | 3.6270 | 3.4910 | 1.1589 | N7 | 2.6018 | 3.5143 | 1.1589 | 3.4910 | 3.6270 | 4.8989 | | 4.4156 | 4.1108 | 6.0330 | N8 | 2.6018 | 3.5143 | 3.4910 | 1.1589 | 4.8989 | 3.6270 | 4.4156 | | 6.0330 | 4.1108 | N9 | 3.5143 | 2.6018 | 3.6270 | 4.8989 | 1.1589 | 3.4910 | 4.1108 | 6.0330 | | 4.4156 | N10 | 3.5143 | 2.6018 | 4.8989 | 3.6270 | 3.4910 | 1.1589 | 6.0330 | 4.1108 | 4.4156 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C5 |
121.682 |
|
C1 |
C2 |
C6 |
121.682 |
C1 |
C3 |
N7 |
179.413 |
|
C1 |
C4 |
N8 |
179.413 |
C2 |
C1 |
C3 |
121.682 |
|
C2 |
C1 |
C4 |
121.682 |
C2 |
C5 |
N9 |
179.413 |
|
C2 |
C6 |
N10 |
179.413 |
C3 |
C1 |
C4 |
116.636 |
|
C5 |
C2 |
C6 |
116.636 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability