Calculated

Expt

Bond

Pyrene

1-Chloropyrene

2-Chloropyrene

4-Chloropyrene

Pyrene

A

1.39133

1.38991

1.38836

1.38904

1.395

B

1.39133

1.38789

1.38841

1.39119

1.395

C

1.40206

1.40067

1.40149

1.40072

1.406

D

1.43641

1.43513

1.43669

1.44142

1.438

E

1.35835

1.35771

1.35833

1.35634

1.367

F

1.43641

1.43540

1.43622

1.43325

1.438

G

1.40206

1.40214

1.40187

1.40216

1.406

H

1.39133

1.39106

1.39140

1.39101

1.395

I

1.39132

1.39074

1.39141

1.39105

1.395

J

1.40206

1.40203

1.40186

1.40225

1.406

K

1.43641

1.43390

1.43625

1.43543

1.438

L

1.35835

1.35802

1.35832

1.35763

1.367

M

1.43641

1.43542

1.43669

1.43622

1.438

N

1.40206

1.40514

1.40145

1.40131

1.406

C-Cl

NA

1.76283

1.76220

1.76328

NA

Dipole moment

0.0000

2.1093

2.4899

2.0428

NA

Energy (a.u.)

−615.91048087

−1075.53096880

−1075.53213120

−1075.53084833

NA