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

3297.26

3675.85

3580.28

8.58

3824.76

3436.55

4.22

3621.91

3479.93

5.54

3634.39

3513.73

6.57

3526.01

3575.37

8.43

3536.34

3487.54

5.77

Csp3-H v

2977.29

3086.12

3005.88

0.96

3276.13

2943.60

1.13

3114.17

2992.09

0.50

3095.47

2992.70

0.52

3064.71

3107.62

4.38

3073.50

3031.09

1.81

C = O v

1681.50

1908.79

1859.16

10.57

1931.44

1735.40

3.21

1777.25

1707.58

1.55

1770.00

1711.24

1.77

1740.72

1765.09

4.97

1747.10

1722.99

2.47

N-H ∂

1537.26

1449.26

1411.58

8.18

1710.02

1536.45

0.05

1552.93

1492.06

2.94

1539.29

1488.19

3.19

1512.40

1533.57

0.24

1515.00

1494.09

2.81

C-N v

1262.95

1383.07

1347.11

6.66

1412.11

1268.78

0.46

1249.84

1200.85

4.92

1234.38

1193.40

5.51

1202.41

1219.24

3.46

1206.78

1190.13

5.77

Csp2-O v

1123.36

1257.34

1224.65

9.02

1272.94

1143.74

1.81

1161.14

1115.62

0.69

1144.32

1106.33

1.52

1143.75

1159.76

3.24

1149.60

1133.74

0.92

Csp3-O v

1024.16

1112.48

1083.56

5.80

1128.55

1014.00

0.99

1041.88

1001.04

2.26

1033.60

999.28

2.43

1034.07

1048.55

2.38

1039.53

1025.18

0.10

Average

7.11

1.70

2.63

3.07

3.87

2.81

Std. Dev

3.13

1.51

1.98

2.21

2.53

2.22

%RSD

0.4397

0.8911

0.7519

0.7185

0.6522

0.7906

L(0.05)

2.3155

1.1204

1.4635

1.6344

1.8708

1.6435