Bond length(A⁰)^a

Bond angle(^o)^a

B3LYP/6-31G(d,p)

Exp

B3LYP/6-31G(d,p)

Exp

C1-N11

1.445

1.498^b

N11-C1-C2

101.2

101.3^b

C1-C2

1.528

1.550^b

C1-C2-N10

106.2

102.1^b

C2-N10

1.488

1.488^b

C1-C2-H14

113.3

-

C3-N10

1.311

1.341^b

N10-C3-N11

115.9

108.8^b

C3-N11

1.377

1.346^b

C3-C4-C5

119.5

120.7^b

C3-C4

1.485

1.458^b

C3-C4-C7

120.7

119.9^b

C4-C5

1.399

1. 381^b

C5-C4-C7

119.6

119.4^b

C4-C7

1.399

1.391 ^b

C2-C1-H20

112.5

-

C7-H18

1.085

0.930^b

C9-C8-C6

120.0

121.5^b

C7-C9

1.397

1.352^b

C8-C6-C5

120.0

119.3^b

C9-C8

1.394

1.394^b

C6-C5-C4

120.1

119.3^b

C8-C6

1.394

1.369^b

C4-C7-H18

119.6

119.4^b

C6-C5

1.396

1.394^b

C9-C7-H18

119.6

119.4^b

C9-H19

1.087

0.930^b

C7-C9-H19

119.9

120.4^b

C8-H17

1.086

0.930^b

C8-C9-H19

119.9

120.4 ^b

C6-H16

1.086

0.930^b

C9-C8-H17

120.0

119.2^b

C5-H15

1.087

0.930^b

C6-C8-H17

119.9

119.2^b

C8-C6-H16

120.1

120.4^b

C5-C6-H16

119.8

120.4^b

N11-C3-C4

122.5

125.6^b

N10-C3-C4

121.5

125.5^b