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

3315.21

3373.95

3286.23

0.87

3869.75

3476.97

4.88

3622.18

3480.19

4.98

3635.50

3514.80

6.02

3522.62

3571.94

7.74

3529.94

3481.23

5.01

Csp3-H v

2989.39

3085.92

3005.69

0.55

3279.49

2946.62

1.43

3117.06

2994.87

0.18

3073.19

2971.16

0.61

3066.91

3109.85

4.03

3040.41

2998.45

0.30

C = O v

1685.12

1908.46

1858.84

10.31

1930.85

1734.87

2.95

1775.50

1705.90

1.23

1767.90

1709.21

1.43

1735.05

1759.34

4.40

1735.22

1711.27

1.55

N-H ∂

1535.58

1448.27

1410.61

8.14

1714.80

1540.75

0.34

1557.60

1496.54

2.54

1543.05

1491.82

2.85

1508.91

1530.03

0.36

1508.26

1487.45

3.13

C-N v

1252.70

1262.05

1229.24

1.87

1397.42

1255.58

0.23

1253.23

1204.10

3.88

1236.80

1195.74

4.55

1201.88

1218.71

2.71

1207.73

1191.06

4.92

Csp2-O v

1119.35

1152.72

1122.75

0.30

1275.42

1145.96

2.38

1160.12

1114.64

0.42

1148.59

1110.46

0.79

1178.69

1195.19

6.78

1141.21

1125.46

0.55

Csp3-O v

1057.93

1110.74

1081.86

2.26

1145.27

1029.03

2.73

1052.16

1010.92

4.44

1046.16

1011.43

4.40

1032.83

1047.29

1.01

1031.59

1017.35

3.84

Average

3.47

2.13

2.53

2.95

3.86

2.76

Std. Dev

4.04

1.63

1.96

2.10

2.76

1.98

% RSD

1.1633

0.7646

0.7770

0.7127

0.7139

0.7165

L (0.05)

2.9923

1.2088

1.4538

1.5573

2.0426

1.4634