ED

Number & Atom

Tolyl

Tolyl cation

Tolyl anion

1

C

6.33398

6.31939

6.34772

−0.01459

−0.01374

−0.19934

−0.18764

2

C

5.54040

5.51512

5.56286

−0.02528

−0.02246

−0.34534

−0.30679

3

C

5.54462

5.53868

5.52984

−0.00594

0.01478

−0.08115

0.20191

4

C

6.92758

6.90721

6.97282

−0.02037

−0.04524

−0.27819

−0.61800

5

C

5.99172

5.97977

5.98440

−0.01195

0.00731

−0.16323

0.09988

6

C

6.23699

6.20135

6.27367

−0.03563

−0.03668

−0.48671

−0.50105

7

H

0.87125

0.84445

0.89345

−0.02680

−0.02220

−0.36611

−0.30322

8

H

0.84957

0.84385

0.85498

−0.00572

−0.00541

−0.07809

−0.07390

9

H

0.89016

0.87631

0.89562

−0.01385

−0.00546

−0.18917

−0.07459

10

H

0.87536

0.84599

0.89762

−0.02937

−0.02225

−0.40112

−0.30399

11

H

0.87577

0.84272

0.90166

−0.03304

−0.02589

−0.45136

−0.35364

12

C

6.43052

6.37145

6.47589

−0.05907

−0.04537

−0.80687

−0.61975

13

C

6.10110

6.12200

6.10673

0.02090

−0.00563

0.28547

−0.07696

14

N

6.89364

6.79874

6.94713

−0.09490

−0.05348

−1.29633

−0.73054

15

N

7.19098

7.18885

7.18557

−0.00213

0.00541

−0.02912

0.07384

16

C

5.60464

5.60811

5.58073

0.00348

0.02391

0.04747

0.32653

17

C

6.47492

6.42911

6.58500

−0.04581

−0.11008

−0.62568

−1.50367

18

C

6.03984

6.06692

6.02122

0.02708

0.01862

0.36995

0.25435

19

N

7.21726

7.18203

7.22500

−0.03523

−0.00774

−0.48123

−0.10572

20

C

6.00237

6.00231

5.98891

−0.00006

0.01346

−0.00083

0.18380

21

S

15.96047

15.71851

16.13916

−0.24195

−0.17869

−3.30493

−2.44076

22

H

0.85908

0.81829

0.89273

−0.04080

−0.03365

−0.55723

−0.45958

23

H

0.65587

0.63561

0.66894

−0.02026

−0.01307

−0.27678

−0.17847

24

C

6.07829

6.04636

6.16478

−0.03193

−0.08649

−0.43616

−1.18138

25

C

6.37156

6.39077

6.37024

0.01921

0.00132

0.26235

0.01798

26

C

5.62244

5.63637

5.57685

0.01393

0.04559

0.19032

0.62277

27

C

6.35166

6.35592

6.34190

0.00426

0.00975

0.05826

0.13321

28

C

5.87439

5.85395

6.00482

−0.02044

−0.13043

−0.27918

−1.78153

29

C

5.94625

5.89363

5.90040

−0.05262

0.04584

−0.71870

0.62618

30

H

0.87185

0.86148

0.89349

−0.01037

−0.02164

−0.14166

−0.29559

31

H

0.87321

0.84698

0.90811

−0.02623

−0.03490

−0.35822

−0.47677

32

H

0.87185

0.84627

0.90686

−0.02557

−0.03501

−0.34931

−0.47824

33

H

0.86580

0.85693

0.89175

−0.00888

−0.02594

−0.12123

−0.35438

34

C

6.52846

6.46631

6.63098

−0.06214

−0.10252

−0.84883

−1.40037

35

H

0.82687

0.80634

0.85547

−0.02053

−0.02860

−0.28040

−0.39064

36

H

0.84175

0.82543

0.86397

−0.01632

−0.02222

−0.22295

−0.30352

37

H

0.84228

0.82672

0.86405

−0.01556

−0.02177

−0.21254

−0.29732

38

H

0.86531

0.82976

0.89470

−0.03555

−0.02939

−0.48558

−0.40145