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	hartrees
Energy at 0K	-152.707865
Energy at 298.15K	-152.710890
HF Energy	-152.707865
Counterpoise corrected energy	-152.706430
CP Energy at 298.15K	-152.709268
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.636742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3754	74.61
2	A'	3709	3667	10.42
3	A'	3549	3508	397.22
4	A'	1599	1581	33.62
5	A'	1583	1565	117.67
6	A'	410	405	83.78
7	A'	217	214	203.22
8	A'	180	178	112.24
9	A"	3828	3784	76.98
10	A"	703	695	151.91
11	A"	189	187	9.61
12	A"	152	150	202.90

Atom	x (Å)	y (Å)	z (Å)
H1	0.145	0.538	0.000
O2	0.005	1.510	0.000
O3	0.005	-1.415	0.000
H4	0.896	1.898	0.000
H5	-0.561	-1.599	0.773
H6	-0.561	-1.599	-0.773

	H1	O2	O3	H4	H5	H6
H1		0.9819	1.9574	1.5539	2.3793	2.3793
O2	0.9819		2.9242	0.9723	3.2526	3.2526
O3	1.9574	2.9242		3.4307	0.9756	0.9756
H4	1.5539	0.9723	3.4307		3.8664	3.8664
H5	2.3793	3.2526	0.9756	3.8664		1.5466
H6	2.3793	3.2526	0.9756	3.8664	1.5466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.347	H1	O3	H5	103.288
H1	O3	H6	103.288	O2	H1	O3	167.662
H5	O3	H6	104.872

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	0.416
2	O	-0.756
3	O	-0.755
4	H	0.343
5	H	0.376
6	H	0.376

	x	y	z	Total
	-0.014	-2.936	0.000	2.936
CHELPG
AIM
ESP

	x	y	z
x	2.150	0.143	0.000
y	0.143	2.888	0.000
z	0.000	0.000	2.290

<r²>	52.589
(<r²>)^1/2	7.252

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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