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CHLORANIL
2,3,5,6-tetrachlorobenzo-1,4-quinone |
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ID: BBC/346 CAS:118-75-2 Supplier:Aronis SMILES:C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl FORMULA: C6Cl4O2
MASS: 245.8750
EXACT MASS: 243.8652400
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.3292 0.0000
C 3 2.6528 2.2958 0.0000
C 4 2.2958 2.6528 1.3292 0.0000
C 5 2.2999 1.3272 1.3235 2.2978 0.0000
C 6 1.3313 2.3071 2.3050 1.3277 2.6625 0.0000
O 7 2.3071 3.5222 3.5209 2.3050 3.9917 1.3292
O 8 3.5104 2.2962 2.2941 3.5090 1.3250 3.9875
Cl 9 3.5122 3.9815 2.2983 1.3287 3.5089 2.3000
Cl 10 3.9878 3.5146 1.3350 2.3092 2.3000 3.5247
Cl 11 2.3071 1.3313 3.5105 3.9842 2.3000 3.5247
Cl 12 1.3287 2.2983 3.9815 3.5122 3.5117 2.3042
O 7 O 8 Cl 9 Cl 10 Cl 11 Cl 12
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O 7 0.0000
O 8 5.3167 0.0000
Cl 9 2.6627 4.5925 0.0000
Cl 10 4.6141 2.6502 2.6583 0.0000
Cl 11 4.6141 2.6502 5.3129 4.6000 0.0000
Cl 12 2.6664 4.5946 4.6042 5.3165 2.6583 0.0000
ATOMIC CHARGES
C 1 0.1110370612
C 2 0.1110370612
C 3 0.1110370612
C 4 0.1110370612
C 5 0.2183954206
C 6 0.2183954206
O 7 -0.2847001721
O 8 -0.2847001721
Cl 9 -0.0778846855
Cl 10 -0.0778846855
Cl 11 -0.0778846855
Cl 12 -0.0778846855
BOND ANGLES
3 5 2 C2 C2 C2 120.018
5 2 1 C2 C2 C2 119.946
2 5 3 C2 C2 C2 120.018
5 3 4 C2 C2 C2 120.036
TORSION ANGLES
5 2 1 6 0.026
5 2 1 12 179.974
11 2 1 6 179.974
11 2 1 12 0.026
10 3 4 6 179.974
10 3 4 9 0.026
5 3 4 6 0.026
5 3 4 9 179.974
3 4 6 1 0.026
3 4 6 7 179.974
9 4 6 1 179.974
9 4 6 7 0.026
8 5 2 1 179.974
8 5 2 11 0.026
3 5 2 1 0.026
3 5 2 11 179.974
4 6 1 2 0.026
4 6 1 12 179.974
7 6 1 2 179.974
7 6 1 12 0.026
2 5 3 4 0.026
2 5 3 10 179.974
8 5 3 4 179.974
8 5 3 10 0.026
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