. Author manuscript; available in PMC: 2008 Sep 23.

Published in final edited form as: J Phys Chem A. 2006 Jan 12;110(1):303–309. doi: 10.1021/jp054958y

Table 5.

Strong infrared absorptions for the low energy clusters (H₂O)_n n=2-5 along with the C_i tetramer. The ν₁ frequencies and ω from 500-750 cm^-1 are from the “mixed” HF/6-31G* frequencies

Modes & Shifts	Dimer	Trimer	S₄ Tetramer	C_i Tetramer	Pentamer
Upper ν₁	3630	3562	3496	3505	3479
Lower ν₁	3597	3558	3496	3500	3476
Red shift from dimer: upper ν₁ to upper ν₁;	0	68	134	125	151
lower ν₁ to lower ν₁	0	39	101	97	121
ω^nc(bonded H)	521	567	673	708	727
	--	--	670	677	688
	--	--	--	--	675
Blue shift from dimer;	0	46	152	187,156	206,167,154
From preceding cluster	0	46	106	141,110	54,15,2