Table 2 The wavenumber, bond length and electron density (in σ*X−H) changes of the X−H bonds in apigenin−CH₃CH₂OH complexes from different complexes to monomers at the B3LYP/6−31 + + G(d, p), M062X/6−31 + + G(d, p) and MP2/6−31 + + G(d, p) levels.

	bond	wavenumber				bond length		electron density
	bond	B3LYP	M062X	MP2	B3LYP	M062X	MP2	B3LYP	M062X
Apigenin (I)−CH₃CH₂OH
A	O2−H9	−319	−333	−336	0.016	0.017	0.018	0.039	0.035
B	O5−H3	−310	−328	−330	0.015	0.016	0.017	0.038	0.034
C	O3−H7	−308	−318	−325	0.015	0.016	0.016	0.039	0.035
D	O−H	−303	−313	−316	0.014	0.015	0.015	0.039	0.033
	C8−H6	−5	−5	−5	3E−04	4E−04	4E−04	0.003	0.003
E	O−H	−146	−158	−160	0.009	0.010	0.011	0.019	0.016
F	O−H	−63	−74	−77	0.004	0.005	0.006	0.011	0.010
	C12−H8	−5	−6	−6	5E−04	6E−04	5E−04	0.004	0.004
G	O−H	−41	−46	−48	0.003	0.003	0.003	0.007	0.007
	C14−H10	−6	−6	−6	6E−04	7E−04	6E−04	0.006	0.005
H	O−H	−66	−68	−69	0.004	0.004	0.004	0.013	0.011
Apigenin (II)−CH₃CH₂OH
A	O5−H3	−394	−399	−412	0.018	0.019	0.020	0.040	0.035
B	O2−H9	−384	−390	−401	0.018	0.018	0.019	0.039	0.034
C	C8−H6	−15	−20	−26	5E−04	6E−04	7E−04	0.004	0.004
C	O−H	−242	−255	−269	0.013	0.014	0.015	0.032	0.027
D	C12−H8	−23	−29	−33	0.002	0.003	0.003	0.003	0.002
D	O−H	−96	−106	−110	0.006	0.007	0.008	0.017	0.014
E	C14−H10	−24	−30	−33	0.001	0.001	0.001	0.005	0.004
E	O−H	−60	−74	−81	0.004	0.005	0.006	0.007	0.006
F	O−H	−55	−65	−73	0.003	0.004	0.005	0.012	0.012
G	O−H	−37	−42	−44	0.002	0.002	0.002	0.011	0.011

The non-numbered hydrogen and oxygen atoms are the corresponding atoms in CH₃CH₂OH.

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