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	hartrees
Energy at 0K	-152.658753
Energy at 298.15K
HF Energy	-152.658753
Counterpoise corrected energy	-152.652967
CP Energy at 298.15K	-152.655974
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.112099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3649	34.99
2	A'	3613	3553	6.60
3	A'	3475	3418	281.20
4	A'	1710	1682	87.12
5	A'	1680	1653	42.87
6	A'	502	493	15.87
7	A'	254	250	204.01
8	A'	123	121	264.80
9	A"	3730	3668	38.07
10	A"	712	700	92.81
11	A"	191	188	214.04
12	A"	137i	134i	17.42

Atom	x (Å)	y (Å)	z (Å)
H1	0.082	0.537	0.000
O2	0.008	1.516	0.000
O3	0.008	-1.409	0.000
H4	0.936	1.812	0.000
H5	-0.571	-1.604	0.764
H6	-0.571	-1.604	-0.764

	H1	O2	O3	H4	H5	H6
H1		0.9825	1.9468	1.5349	2.3648	2.3648
O2	0.9825		2.9250	0.9747	3.2640	3.2640
O3	1.9468	2.9250		3.3518	0.9782	0.9782
H4	1.5349	0.9747	3.3518		3.8108	3.8108
H5	2.3648	3.2640	0.9782	3.8108		1.5287
H6	2.3648	3.2640	0.9782	3.8108	1.5287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.299	H1	O3	H5	102.823
H1	O3	H6	102.823	O2	H1	O3	173.456
H5	O3	H6	102.773

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.374
2	O	-0.818
3	O	-0.731
4	H	0.370
5	H	0.403
6	H	0.403

	x	y	z	Total
	-0.270	-1.264	0.000	1.293
CHELPG
AIM
ESP

	x	y	z
x	1.707	0.303	0.000
y	0.303	2.160	0.000
z	0.000	0.000	1.491

<r²>	49.704
(<r²>)^1/2	7.050

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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