All results from a given calculation for C3Cl3N3 (1,3,5-Triazine, 2,4,6-trichloro-)
using model chemistry: QCISD(T)/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D3H |
1A1' |
Energy calculated at QCISD(T)/cc-pVTZ
| hartrees |
Energy at 0K | -1657.299708 |
Energy at 298.15K | |
HF Energy | -1655.586965 |
Nuclear repulsion energy | 638.931498 |
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(T)/cc-pVTZ
Geometric Data calculated at QCISD(T)/cc-pVTZ
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
1.282 |
0.000 |
C2 |
1.110 |
-0.641 |
0.000 |
C3 |
-1.110 |
-0.641 |
0.000 |
N4 |
0.000 |
-1.380 |
0.000 |
N5 |
-1.195 |
0.690 |
0.000 |
N6 |
1.195 |
0.690 |
0.000 |
Cl7 |
0.000 |
3.002 |
0.000 |
Cl8 |
2.600 |
-1.501 |
0.000 |
Cl9 |
-2.600 |
-1.501 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
N5 |
N6 |
Cl7 |
Cl8 |
Cl9 |
C1 | | 2.2197 | 2.2197 | 2.6618 | 1.3337 | 1.3337 | 1.7208 | 3.8084 | 3.8084 |
C2 | 2.2197 | | 2.2197 | 1.3337 | 2.6618 | 1.3337 | 3.8084 | 1.7208 | 3.8084 | C3 | 2.2197 | 2.2197 | | 1.3337 | 1.3337 | 2.6618 | 3.8084 | 3.8084 | 1.7208 | N4 | 2.6618 | 1.3337 | 1.3337 | | 2.3908 | 2.3908 | 4.3827 | 2.6029 | 2.6029 | N5 | 1.3337 | 2.6618 | 1.3337 | 2.3908 | | 2.3908 | 2.6029 | 4.3827 | 2.6029 | N6 | 1.3337 | 1.3337 | 2.6618 | 2.3908 | 2.3908 | | 2.6029 | 2.6029 | 4.3827 | Cl7 | 1.7208 | 3.8084 | 3.8084 | 4.3827 | 2.6029 | 2.6029 | | 5.2003 | 5.2003 | Cl8 | 3.8084 | 1.7208 | 3.8084 | 2.6029 | 4.3827 | 2.6029 | 5.2003 | | 5.2003 | Cl9 | 3.8084 | 3.8084 | 1.7208 | 2.6029 | 2.6029 | 4.3827 | 5.2003 | 5.2003 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N5 |
C3 |
112.645 |
|
C1 |
N6 |
C2 |
112.645 |
C2 |
N4 |
C3 |
112.645 |
|
N4 |
C2 |
N5 |
63.677 |
N4 |
C2 |
N6 |
127.355 |
|
N4 |
C2 |
Cl8 |
116.323 |
N4 |
C3 |
Cl9 |
116.323 |
|
N5 |
C1 |
N6 |
127.355 |
N5 |
C1 |
Cl7 |
116.323 |
|
N5 |
C3 |
Cl9 |
116.323 |
N6 |
C1 |
Cl7 |
116.323 |
|
N6 |
C2 |
Cl8 |
116.323 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability