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	hartrees
Energy at 0K	-152.854444
Energy at 298.15K
HF Energy	-152.854444
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.787776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3703	44.98
2	A'	3747	3634	11.88
3	A'	3647	3538	282.69
4	A'	1688	1637	47.19
5	A'	1652	1602	63.42
6	A'	410	398	36.83
7	A'	213	207	52.99
8	A'	149	145	268.69
9	A"	3846	3730	49.11
10	A"	680	660	104.56
11	A"	185	179	128.40
12	A"	39i	38i	50.90

Atom	x (Å)	y (Å)	z (Å)
H1	0.094	0.517	0.000
O2	0.008	1.490	0.000
O3	0.008	-1.392	0.000
H4	0.930	1.784	0.000
H5	-0.575	-1.543	0.761
H6	-0.575	-1.543	-0.761

	H1	O2	O3	H4	H5	H6
H1		0.9763	1.9113	1.5180	2.2957	2.2957
O2	0.9763		2.8818	0.9681	3.1804	3.1804
O3	1.9113	2.8818		3.3075	0.9701	0.9701
H4	1.5180	0.9681	3.3075		3.7300	3.7300
H5	2.2957	3.1804	0.9701	3.7300		1.5217
H6	2.2957	3.1804	0.9701	3.7300	1.5217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.656	H1	O3	H5	100.504
H1	O3	H6	100.504	O2	H1	O3	172.360
H5	O3	H6	103.322

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

using model chemistry: B3LYP/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
	-0.350	-2.325	0.000	2.351
CHELPG
AIM
ESP

	x	y	z
x	1.702	0.357	0.000
y	0.357	2.068	0.000
z	0.000	0.000	1.528

<r²>	51.556
(<r²>)^1/2	7.180

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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