B3LYP/6-31G**

键长/Å

键角/˚

Neutral

Anion

Cation

Neutral

Anion

Cation

r_1-6

2.12

2.13

2.12

∠412

102.08

94.10

112.58

r_3-6

2.13

2.14

2.14

∠435

104.69

97.77

111.97

r_2-6

2.08

2.15

2.09

∠431

57.96

57.72

59.92

r_5-6

2.09

2.13

2.11

∠357

60.18

64.59

57.22

r_3-5

2.75

2.67

2.85

∠537

59.91

57.71

61.39

r_1-2

2.69

2.63

2.84

∠128

74.49

85.82

60.60

r_2-5

2.73

2.63

2.82

∠218

52.76

47.09

59.70

r_1-3

2.68

2.67

2.64

/

/

/

/

r_4-3

2.78

2.85

2.76

/

/

/

/

r_4-1

2.64

2.67

2.70

/

/

/

/