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

3331.98

3378.29

3290.45

1.25

3887.32

3492.76

4.83

3624.83

3482.74

4.52

3638.07

3517.29

5.56

3525.47

3574.83

7.29

3534.96

3486.18

4.63

Csp3-H v

2978.97

3086.09

3005.85

0.90

3272.91

2940.71

1.28

3087.28

2966.26

0.43

3066.79

2964.97

0.47

3054.71

3097.48

3.98

3065.55

3023.25

1.49

C = O v

1694.92

1906.52

1856.95

9.56

1931.62

1735.56

2.40

1778.73

1709.00

0.83

1771.20

1712.40

1.03

1739.51

1763.86

4.07

1746.06

1721.96

1.60

N-H ∂

1514.90

1451.67

1413.93

6.67

1708.21

1534.83

1.32

1551.50

1490.68

1.60

1538.79

1487.70

1.80

1514.29

1535.49

1.36

1516.73

1495.80

1.26

C-N v

1237.42

1267.03

1234.09

0.27

1401.85

1259.56

1.79

1287.32

1236.86

0.05

1228.33

1187.55

4.03

1201.19

1218.01

1.57

1205.52

1188.88

3.92

Csp2-O v

1120.20

1156.72

1126.65

0.58

1271.54

1142.48

1.99

1155.94

1110.63

0.85

1146.27

1108.21

1.07

1147.12

1163.18

3.84

1146.56

1130.74

0.94

Csp3-O v

1026.62

1112.72

1083.79

5.57

1129.48

1014.84

1.15

1044.43

1003.49

2.25

1036.94

1002.51

2.35

1034.34

1048.82

2.16

1039.67

1025.32

0.13

Average

3.54

2.11

1.50

2.33

3.47

1.99

Std. Dev

3.69

1.28

1.52

1.84

2.05

1.64

% RSD

1.0429

0.6069

1.0098

0.7907

0.5902

0.8241

L (0.05)

2.7357

0.9474

1.1258

1.3644

1.5155

1.2175