原子序号

e k

e k 1

e k + 1

f k +

f k

Δ ω k ±

1C

−0.22395

−0.24848

−0.2166

0.02453

0.00735

0.01708

2C

−0.23696

−0.35346

−0.21373

0.1165

0.02323

0.09272

3C

−0.03847

−0.04842

0.00395

0.00995

0.04242

−0.03228

4C

−0.23696

−0.35346

−0.21373

0.1165

0.02323

0.09272

5C

−0.22395

−0.24848

−0.2166

0.02453

0.00735

0.01708

6C

−0.24806

−0.26025

−0.15101

0.01219

0.09705

−0.08436

7H

0.23703

0.22416

0.26831

0.01287

0.03128

−0.01830

8H

0.23151

0.22316

0.25308

0.00835

0.02157

−0.01314

9H

0.23151

0.22316

0.25308

0.00835

0.02157

−0.01314

10H

0.23703

0.22416

0.26831

0.01287

0.03128

−0.01830

11H

0.23757

0.22069

0.26766

0.01688

0.03009

−0.01313

12C

−0.44737

−0.60866

−0.4896

0.16129

−0.04223

0.20233

13H

0.23230

0.22423

0.27429

0.00807

0.04199

−0.03372

14H

0.2323

0.22423

0.27429

0.00807

0.04199

−0.03372

15C

−0.18877

−0.26613

−0.27704

0.07736

−0.08827

0.16466

16H

0.21254

0.20488

0.27122

0.00766

0.05868

−0.05072

17H

0.21254

0.20488

0.27122

0.00766

0.05868

−0.05072

18C

−0.1998

−0.2952

−0.2975

0.09542

−0.09774

0.19203

19C

−0.19979

−0.29521

−0.29753

0.09542

−0.09774

0.19203

20C

−0.54059

−0.56467

−0.57534

0.02408

−0.03475

0.05849

21H

0.19488

0.18244

0.27889

0.01244

0.08401

−0.07115

22H

0.22962

0.22107

0.27396

0.00855

0.04434

−0.03558

23C

−0.54059

−0.56467

−0.57534

0.02408

−0.03475

0.05849

24H

0.19488

0.18244

0.27889

0.01244

0.08401

−0.07115

25H

0.22962

0.22107

0.27396

0.00855

0.04434

−0.03558

26C

0.68611

0.68641

0.56992

−0.0003

−0.11619

0.11521

27H

0.25152

0.23853

0.29622

0.01299

0.0447

−0.03152

28H

0.24829

0.24318

0.27965

0.00511

0.03136

−0.02610

29H

0.25152

0.23853

0.29622

0.01299

0.0447

−0.03152

30H

0.24829

0.24318

0.27965

0.00511

0.03136

−0.02610

31N

−0.63416

−0.65091

−0.21263

0.01675

0.42153

−0.40241

32O

−0.63965

−0.67234

−0.4961

0.03269

0.14355

−0.11021