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	hartrees
Energy at 0K	-152.707973
Energy at 298.15K
HF Energy	-152.707973
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.168724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3697	25.36
2	A'	3656	3618	1.00
3	A'	3486	3450	283.56
4	A'	1702	1684	72.19
5	A'	1683	1665	89.46
6	A'	477	472	50.32
7	A'	236	234	77.01
8	A'	124	123	384.68
9	A"	3771	3731	29.46
10	A"	761	754	151.51
11	A"	199	197	216.31
12	A"	115i	114i	31.79

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	1.5503	2.3530	2.3530
O2	0.9779		2.9078	0.9706	3.2407	3.2407
O3	1.9368	2.9078		3.3791	0.9741	0.9741
H4	1.5503	0.9706	3.3791		3.8224	3.8224
H5	2.3530	3.2407	0.9741	3.8224		1.5495
H6	2.3530	3.2407	0.9741	3.8224	1.5495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.433	H1	O3	H5	102.806
H1	O3	H6	102.806	O2	H1	O3	171.653
H5	O3	H6	105.367

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

using model chemistry: PBEPBEultrafine/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	-2.178	0.000	2.199
CHELPG
AIM
ESP

	x	y	z
x	1.720	0.402	0.000
y	0.402	2.258	0.000
z	0.000	0.000	1.642

<r²>	50.048
(<r²>)^1/2	7.074

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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