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	hartrees
Energy at 0K	-151.959597
Energy at 298.15K	-151.962675
Nuclear repulsion energy	36.424099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3385	28.14
2	A	3452	3331	6.61
3	A	3281	3167	239.29
4	A	1739	1678	64.30
5	A	1690	1631	44.82
6	A	429	414	143.75
7	A	223	215	11.16
8	A	194	187	289.90
9	A	3593	3467	1.98
10	A	762	736	237.05
11	A	195	189	31.39
12	A	129	125	139.96

Atom	x (Å)	y (Å)	z (Å)
H1	-0.007	0.493	0.000
O2	-0.010	1.500	0.000
O3	-0.010	-1.331	0.000
H4	0.956	1.743	0.000
H5	-0.395	-1.796	0.790
H6	-0.395	-1.796	-0.790
X7	0.959	0.735	0.000
X8	-0.779	-2.262	0.000

	H1	O2	O3	H4	H5	H6	X7	X8
H1		1.0077	1.8237	1.5778	2.4523	2.4523	0.9956	2.8606
O2	1.0077		2.8313	0.9956	3.4118	3.4118	1.2344	3.8400
O3	1.8237	2.8313		3.2218	0.9942	0.9942	2.2818	1.2075
H4	1.5778	0.9956	3.2218		3.8694	3.8694	1.0077	4.3641
H5	2.4523	3.4118	0.9942	3.8694		1.5796	2.9771	0.9942
H6	2.4523	3.4118	0.9942	3.8694	1.5796		2.9771	0.9942
X7	0.9956	1.2344	2.2818	1.0077	2.9771	2.9771		3.4642
X8	2.8606	3.8400	1.2075	4.3641	0.9942	0.9942	3.4642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.925	H1	O3	H5	117.953
H1	O3	H6	117.953	O2	H1	O3	179.748
H5	O3	H6	105.209

All results from a given calculation for H₂OH₂O (water dimer)

using model chemistry: B3LYPultrafine_cp_opt/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.388
2	O	-0.505
3	O	-0.470
4	H	0.157
5	H	0.215
6	H	0.215

	x	y	z	Total
	0.154	-4.168	0.000	4.171
CHELPG
AIM
ESP

	x	y	z
x	0.506	0.213	0.000
y	0.213	0.244	0.000
z	0.000	0.000	1.025

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OH2O (water dimer)

using model chemistry: B3LYPultrafine_cp_opt/3-21G

States and conformations

All results from a given calculation for H₂OH₂O (water dimer)