Atom 1

Atom 2

HF

B3LYP

B3PW91

X-ray

N1

C13

1.137

1.164

1.164

1.144(3)

N2

C10

1.410

1.384

1.377

1.372(3)

N2

C14

1.453

1.453

1.446

1.435(3)

N2

C15

1.445

1.453

1.447

1.436(4)

C1

C2

1.381

1.388

1.386

1.377(3)

C1

C6

1.394

1.409

1.406

1.397(4)

C1

H1

1.075

1.085

1.086

1.010(4)

C2

C3

1.390

1.405

1.403

1.384(4)

C2

H2

1.075

1.085

1.085

1.000 (4)

C3

C4

1.390

1.405

1.403

1.391(4)

C3

C13

1.444

1.432

1.430

1.438(3)

C4

C5

1.381

1.388

1.386

1.374(3)

C4

H5

1.075

1.085

1.085

1.010(3)

C5

C6

1.394

1.409

1.406

1.401(3)

C5

H5

1.075

1.085

1.086

1.000(4)

C6

C7

1.488

1.478

1.474

1.468(3)

C7

C8

1.395

1.405

1.403

1.393(4)

C7

C12

1.386

1.405

1.403

1.393(3)

C8

C9

1.377

1.388

1.386

1.382(3)

C8

H8

1.076

1.086

1.087

0.930(3)

C9

C10

1.398

1.415

1.413

1.397(3)

C9

H9

1.074

1.083

1.084

0.980(4)

C10

C11

1.391

1.415

1.413

1.394(4)

C11

C12

1.387

1.388

1.386

1.382(3)

C11

H11

1.073

1.083

1.084

1.050(3)

C12

H12

1.076

1.086

1.087

0.970(4)

C14

H14A

1.080

1.096

1.097

0.920(4)

C14

H14B

1.092

1.101

1.100

1.010(4)

C14

H14C

1.084

1.091

1.091

0.970(3)

C15

H15A

1.093

1.091

1.091

1.050(4)

C15

H15B

1.083

1.096

1.097

0.900(4)

C15

H15C

1.084

1.100

1.100

1.050(3)