Number

Angle

Exp.

Angle (Å)

Angle HF/ 6-31+G(d)

%Error Abs.

Angle B3LYP/ 6-31+G(d)

%Error Abs.

Angle B3LYP/ 6-311+G(d)

%Error Abs.

Angle BVP86/ 6-31+G(d)

%Error Abs.

Angle PBEPBE/ 6-31+G(d)

%Error Abs.

1

H1A C1 H1C

109.50

108.36

1.04

108.29

1.10

108.28

1.12

108.22

1.16

108.22

1.17

2

H1A C1 C2

109.40

109.70

0.27

109.58

0.16

109.60

0.19

109.53

0.12

109.56

0.15

3

C1 C2 H2A

110.40

111.72

1.20

111.96

1.41

111.93

1.38

112.08

1.52

112.06

1.50

4

C1 C2 O1

106.60

107.35

0.70

107.43

0.78

107.46

0.81

107.32

0.68

107.36

0.71

5

H2A C2 H2B

108.60

108.23

0.34

107.98

0.57

107.87

0.67

107.88

0.66

107.79

0.74

6

H2A C2 O1

110.40

108.89

1.37

108.74

1.50

108.82

1.43

108.73

1.51

108.79

1.46

7

N2 C3 O1

111.80

110.94

0.77

110.21

1.42

110.09

1.53

109.72

1.86

109.74

1.84