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	hartrees
Energy at 0K	-152.757090
Energy at 298.15K	-152.759852
HF Energy	-152.757090
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.687624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3766	55.85
2	A	3769	3743	44.90
3	A	3692	3666	6.87
4	A	3542	3518	334.44
5	A	1627	1616	39.56
6	A	1603	1592	71.55
7	A	663	659	84.89
8	A	408	406	34.17
9	A	197	196	90.03
10	A	165	164	126.03
11	A	152	151	220.76
12	A	68	67	50.69

Atom	x (Å)	y (Å)	z (Å)
H1	0.549	-0.002	0.074
O2	1.518	0.115	0.027
O3	-1.405	-0.120	-0.036
H4	1.848	-0.764	-0.212
H5	-1.683	0.199	0.838
H6	-1.625	0.613	-0.634

	H1	O2	O3	H4	H5	H6
H1		0.9779	1.9599	1.5333	2.3678	2.3677
O2	0.9779		2.9331	0.9686	3.3039	3.2509
O3	1.9599	2.9331		3.3207	0.9715	0.9716
H4	1.5333	0.9686	3.3207		3.8084	3.7604
H5	2.3678	3.3039	0.9715	3.8084		1.5300
H6	2.3677	3.2509	0.9716	3.7604	1.5300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.948	H1	O3	H5	102.461
H1	O3	H6	102.447	O2	H1	O3	173.143
H5	O3	H6	103.889

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.211
2	O	-0.480
3	O	-0.395
4	H	0.207
5	H	0.229
6	H	0.229

	x	y	z	Total
	-2.258	0.084	0.004	2.260
CHELPG
AIM
ESP

	x	y	z
x	2.837	-0.246	-0.007
y	-0.246	2.196	0.003
z	-0.007	0.003	2.097

<r²>	52.173
(<r²>)^1/2	7.223

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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