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	hartrees
Energy at 0K	-152.854443
Energy at 298.15K
HF Energy	-152.854443
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.790383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3845	3729	49.10
2	A	3820	3705	44.56
3	A	3746	3633	11.76
4	A	3648	3538	283.71
5	A	1688	1637	47.01
6	A	1652	1602	63.58
7	A	679	659	104.57
8	A	408	396	37.96
9	A	213	207	49.44
10	A	181	176	124.95
11	A	146	142	270.70
12	A	50i	49i	54.45

Atom	x (Å)	y (Å)	z (Å)
H1	0.549	0.017	0.083
O2	1.516	0.116	0.015
O3	-1.399	-0.124	-0.023
H4	1.821	-0.790	-0.133
H5	-1.685	0.289	0.807
H6	-1.621	0.546	-0.689

	H1	O2	O3	H4	H5	H6
H1		0.9746	1.9567	1.5215	2.3641	2.3641
O2	0.9746		2.9259	0.9676	3.3022	3.2443
O3	1.9567	2.9259		3.2902	0.9705	0.9706
H4	1.5215	0.9676	3.2902		3.7865	3.7343
H5	2.3641	3.3022	0.9705	3.7865		1.5196
H6	2.3641	3.2443	0.9706	3.7343	1.5196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.145	H1	O3	H5	102.442
H1	O3	H6	102.443	O2	H1	O3	172.622
H5	O3	H6	103.049

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	0.105
2	O	-0.307
3	O	-0.228
4	H	0.124
5	H	0.153
6	H	0.153

	x	y	z	Total
	-2.355	0.144	0.018	2.360
CHELPG
AIM
ESP

	x	y	z
x	2.127	-0.321	-0.022
y	-0.321	1.642	0.005
z	-0.022	0.005	1.528

<r²>	51.549
(<r²>)^1/2	7.180

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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