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	hartrees
Energy at 0K	-152.707976
Energy at 298.15K
HF Energy	-152.707976
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.166810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3699	25.43
2	A'	3658	3620	1.00
3	A'	3488	3452	283.88
4	A'	1702	1685	71.42
5	A'	1683	1665	90.36
6	A'	478	473	51.55
7	A'	236	234	80.00
8	A'	129	127	379.45
9	A"	3772	3733	29.49
10	A"	762	754	151.55
11	A"	203	201	218.10
12	A"	108i	107i	29.85

Atom	x (Å)	y (Å)	z (Å)
H1	0.100	0.531	0.000
O2	0.006	1.504	0.000
O3	0.006	-1.404	0.000
H4	0.912	1.852	0.000
H5	-0.554	-1.593	0.775
H6	-0.554	-1.593	-0.775

	H1	O2	O3	H4	H5	H6
H1		0.9779	1.9368	1.5504	2.3529	2.3529
O2	0.9779		2.9078	0.9706	3.2407	3.2407
O3	1.9368	2.9078		3.3792	0.9741	0.9741
H4	1.5504	0.9706	3.3792		3.8224	3.8224
H5	2.3529	3.2407	0.9741	3.8224		1.5495
H6	2.3529	3.2407	0.9741	3.8224	1.5495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.434	H1	O3	H5	102.805
H1	O3	H6	102.805	O2	H1	O3	171.651
H5	O3	H6	105.366

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

using model chemistry: PBEPBE/6-311G*

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	0.396
2	O	-0.838
3	O	-0.772
4	H	0.379
5	H	0.417
6	H	0.417

	x	y	z	Total
	-0.306	-2.191	0.000	2.212
CHELPG
AIM
ESP

	x	y	z
x	1.720	0.403	0.000
y	0.403	2.258	0.000
z	0.000	0.000	1.642

<r²>	50.057
(<r²>)^1/2	7.075

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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