All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)
using model chemistry: CCD/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D2H |
1AG |
Energy calculated at CCD/cc-pVTZ
| hartrees |
Energy at 0K | -1149.994757 |
Energy at 298.15K | |
HF Energy | -1148.649071 |
Nuclear repulsion energy | 450.122356 |
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 CCD/cc-pVTZ
Geometric Data calculated at CCD/cc-pVTZ
Point Group is D2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
1.380 |
C2 |
0.000 |
0.000 |
-1.380 |
C3 |
0.000 |
1.208 |
0.695 |
C4 |
0.000 |
-1.208 |
0.695 |
C5 |
0.000 |
-1.208 |
-0.695 |
C6 |
0.000 |
1.208 |
-0.695 |
Cl7 |
0.000 |
0.000 |
3.118 |
Cl8 |
0.000 |
0.000 |
-3.118 |
H9 |
0.000 |
2.138 |
1.241 |
H10 |
0.000 |
-2.138 |
1.241 |
H11 |
0.000 |
-2.138 |
-1.241 |
H12 |
0.000 |
2.138 |
-1.241 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
C1 | | 2.7593 | 1.3884 | 1.3884 | 2.4004 | 2.4004 | 1.7380 | 4.4974 | 2.1427 | 2.1427 | 3.3824 | 3.3824 |
C2 | 2.7593 | | 2.4004 | 2.4004 | 1.3884 | 1.3884 | 4.4974 | 1.7380 | 3.3824 | 3.3824 | 2.1427 | 2.1427 | C3 | 1.3884 | 2.4004 | | 2.4154 | 2.7866 | 1.3896 | 2.7072 | 3.9992 | 1.0790 | 3.3902 | 3.8656 | 2.1479 | C4 | 1.3884 | 2.4004 | 2.4154 | | 1.3896 | 2.7866 | 2.7072 | 3.9992 | 3.3902 | 1.0790 | 2.1479 | 3.8656 | C5 | 2.4004 | 1.3884 | 2.7866 | 1.3896 | | 2.4154 | 3.9992 | 2.7072 | 3.8656 | 2.1479 | 1.0790 | 3.3902 | C6 | 2.4004 | 1.3884 | 1.3896 | 2.7866 | 2.4154 | | 3.9992 | 2.7072 | 2.1479 | 3.8656 | 3.3902 | 1.0790 | Cl7 | 1.7380 | 4.4974 | 2.7072 | 2.7072 | 3.9992 | 3.9992 | | 6.2354 | 2.8449 | 2.8449 | 4.8550 | 4.8550 | Cl8 | 4.4974 | 1.7380 | 3.9992 | 3.9992 | 2.7072 | 2.7072 | 6.2354 | | 4.8550 | 4.8550 | 2.8449 | 2.8449 | H9 | 2.1427 | 3.3824 | 1.0790 | 3.3902 | 3.8656 | 2.1479 | 2.8449 | 4.8550 | | 4.2764 | 4.9446 | 2.4823 | H10 | 2.1427 | 3.3824 | 3.3902 | 1.0790 | 2.1479 | 3.8656 | 2.8449 | 4.8550 | 4.2764 | | 2.4823 | 4.9446 | H11 | 3.3824 | 2.1427 | 3.8656 | 2.1479 | 1.0790 | 3.3902 | 4.8550 | 2.8449 | 4.9446 | 2.4823 | | 4.2764 | H12 | 3.3824 | 2.1427 | 2.1479 | 3.8656 | 3.3902 | 1.0790 | 4.8550 | 2.8449 | 2.4823 | 4.9446 | 4.2764 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
C6 |
119.557 |
|
C1 |
C3 |
H9 |
120.025 |
C1 |
C4 |
C5 |
119.557 |
|
C1 |
C4 |
H10 |
120.025 |
C2 |
C5 |
C4 |
119.557 |
|
C2 |
C5 |
H11 |
120.025 |
C2 |
C6 |
C3 |
119.557 |
|
C2 |
C6 |
H12 |
120.025 |
C3 |
C1 |
C4 |
120.887 |
|
C3 |
C1 |
Cl7 |
119.557 |
C3 |
C6 |
H12 |
120.419 |
|
C4 |
C1 |
Cl7 |
119.557 |
C4 |
C5 |
H11 |
120.419 |
|
C5 |
C2 |
C6 |
120.887 |
C5 |
C2 |
Cl8 |
119.557 |
|
C5 |
C4 |
H10 |
120.419 |
C6 |
C2 |
Cl8 |
119.557 |
|
C6 |
C3 |
H9 |
120.419 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability