PM3

HF/6-31+G(d)

B3LYP/6-31+G(d)

B3LYP/6-311+G(d,p)

BVP86/6-31+G(d)

PBEPBE/6-31+G(d)

Band

νExp. cm⁻¹

ν

Corr

%E _Abs

ν

Corr

%E _Abs

ν

Corr

%E _Abs

ν

Corr

%E _Abs

ν

Corr

%E _Abs

ν

Corr

%E _Abs

N-H ν

3347.73

3360.36

3272.99

2.23

3865.63

3473.27

3.75

3615.03

3473.32

3.75

3629.51

3509.01

4.82

3515.35

3564.56

6.48

3523.85

3475.22

3.81

Csp3-H v

2996.94

3184.85

3102.04

3.51

3275.99

2943.48

1.78

3134.78

3011.90

0.50

3114.24

3010.85

0.46

3030.15

3072.57

2.52

3073.84

3031.42

1.15

C = O v

1683.60

1932.03

1881.80

11.77

1931.52

1735.47

3.08

1776.94

1707.28

1.41

1769.97

1711.21

1.64

1730.12

1754.34

4.20

1735.98

1712.02

1.69

N-H ∂

1532.91

1457.27

1419.38

7.41

1716.23

1542.03

0.60

1559.46

1498.33

2.26

1545.66

1494.34

2.52

1505.87

1526.95

0.39

1506.93

1486.13

3.05

C-N v

1262.17

1325.75

1291.28

2.31

1421.71

1277.41

1.21

1250.91

1201.87

4.78

1234.01

1193.04

5.48

1201.28

1218.10

3.49

1205.33

1188.70

5.82

Csp2-O v

1143.32

1150.18

1120.28

2.02

1272.81

1143.62

0.03

1160.15

1114.67

2.51

1149.47

1111.31

2.80

1122.34

1138.05

0.46

1129.27

1113.69

2.59

Csp3-O v

1031.74

1092.09

1063.70

3.10

1139.93

1024.23

0.73

1051.69

1010.46

2.06

1043.59

1008.94

2.21

1024.10

1038.44

0.65

1030.83

1016.60

1.47

Average

4.62

1.60

2.47

2.85

2.60

2.80

Std. Dev

3.66

1.37

1.43

1.75

2.30

1.63

% RSD

0.7920

0.8580

0.5782

0.6162

0.8840

0.5836

L (0.05)

2.7103

1.0144

1.0561

1.2992

1.7020

1.2091