B3LYP/6-31G*a

Force constant

2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile

2-Chloro-4,6-dimethylpyridine-3-carbonitrile

Gas phase

PCM

Gas phase

PCM

f(nO-H)

7.03

7.01

f(nCºN)

17.77

17.91

17.82

17.06

f(nC-N)

7.25

13.56

7.22

7.10

f(nC-C)A6

6.34

11.07

6.33

6.36

f(nC-C)CH3

4.40

5.38

4.40

4.49

f(nC-C)CºN

5.46

6.22

5.42

5.48

f(nC-O)

6.45

14.29

f(nC-Cl)

3.20

3.00

f(δCH3)

0.54

0.69

0.54

0.53

f(δC-O-H)

0.79

2.30

f(δC-CºN)

0.34

0.48

0.33

0.36