Vibrational Mode No

Species

Scaled

Wavenumber (cm⁻¹)

IR

Intensity

Raman

active

Depolarisation Ratio

Reduced Mass

Force Constants

Assignments

HF/ 6-311G(dp)

B3LYP/ 6-311G(dp)

1

A’’

137.2481

−230.6710

208.2942

0.1224

0.7500

1.2500

0.0392

C-C-N wagging

2

A’

226.6361

−42.0206

0.6154

0.3936

0.7500

1.0226

0.0011

C-C-N in plane bending

3

A’

247.6645

89.3826

0.6351

0.2869

0.7500

5.3105

0.0250

C-C-N wagging

4

A’

275.8585

147.0286

4.5510

3.2709

0.7367

6.9700

0.0888

C-C-N wagging

5

A’

307.8743

204.9280

2.1368

0.6190

0.7500

3.5819

0.0886

C-C-N wagging

6

A’

345.8385

244.5785

15.3787

0.0247

0.7500

6.1617

0.2172

C-C-N wagging

7

A’’

356.8178

302.1178

2.6068

0.8094

0.2306

2.7821

0.1496

C N out-of-plane

bending/C NH₂

out-of-plan bending

C-C-N wagging

8

A’’

461.4438

428.0724

4.4791

2.2073

0.4070

3.5812

0.3866

Ring torsion

9

A’

504.7169

434.3379

0.3144

0.6073

0.7499

3.0109

0.3347

Ring deformation

10

A’

506.5976

437.5242

1.2760

6.9229

0.4661

6.1649

0.6953

Ring deformation

11

A’

594.4737

488.5073

10.2675

0.2770

0.7500

1.1149

0.1568

Ring deformation

12

A’

645.6247

538.3456

0.7472

2.8741

0.7500

7.5074

1.2819

C-C-N in plane bending

13

A’’

662.3708

548.7192

3.6029

7.7011

0.2418

5.1238

0.9090

C-C-N wagging +

C-H wagging

14

A’

706.0825

623.3377

1.0183

2.5210

0.1731

6.2985

1.4419

C-C-N in plane

bending

15

A’

721.8645

634.3828

3.1552

0.2450

0.7500

2.8630

0.6788

C-C-N in plane

bending

16

A’’

763.2812

725.1374

4.5887

3.6809

0.0820

5.9401

1.8403

C-C-N torsion +

C-H wagging

17

A’’

776.9993

740.0476

1.0834

24.6765

0.0675

5.7933

1.8694

C-C-N wagging +

C-H wagging

18

A’

848.6116

764.0821

0.1320

0.9100

0.7500

3.9624

1.3630

C-H wagging

19

A’’

934.3313

825.2243

35.8976

0.1022

0.7500

1.7438

0.6997

C-H wagging

20

A’’

1016.0162

957.3793

1.9355

5.2794

0.0710

2.8161

1.5208

C-H wagging

21

A’

1105.1340

979.6123

0.7487

0.0901

0.7500

1.3218

0.7474

C-H wagging

22

A’’

1122.5903

999.9477

6.2985

4.9994

0.1563

1.5463

0.9110

NH₂ twisting

C-H wagging

23

A’

1141.9783

1055.0066

2.4242

0.0979

0.7500

1.5768

1.0340

C-H in plane bending

24

A’

1168.7041

1088.2283

5.4200

12.8089

0.3159

1.9768

1.3793

C-H in plane bending

25

A’

1211.5155

1126.9743

25.7020

6.0325

0.2407

1.8965

1.4191

C-H in plane bending

26

A’

1237.2237

1208.2387

1.2634

1.8696

0.6340

1.8834

1.6199

C-H in plane bending

27

A’

1306.7352

1258.3563

7.4179

40.5375

0.2081

2.5902

2.4165

C H in-plane bending

C=C stretching

28

A’

1354.7238

1312.5856

5.2876

20.1536

0.2683

5.1622

5.2401

C NH₂ stretching

C=C stretching