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	hartrees
Energy at 0K	-152.727136
Energy at 298.15K	-152.729996
HF Energy	-152.727136
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.529210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3745	67.82
2	A'	3682	3659	6.97
3	A'	3520	3498	393.80
4	A'	1602	1592	25.39
5	A'	1582	1573	80.90
6	A'	381	379	36.49
7	A'	195	194	171.49
8	A'	164	163	104.95
9	A"	3791	3768	68.98
10	A"	653	649	73.13
11	A"	167	166	0.45
12	A"	130	129	161.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.112	0.543	0.000
O2	0.006	1.519	0.000
O3	0.006	-1.417	0.000
H4	0.916	1.862	0.000
H5	-0.565	-1.611	0.766
H6	-0.565	-1.611	-0.766

	H1	O2	O3	H4	H5	H6
H1		0.9814	1.9629	1.5442	2.3843	2.3843
O2	0.9814		2.9358	0.9719	3.2723	3.2723
O3	1.9629	2.9358		3.4024	0.9752	0.9752
H4	1.5442	0.9719	3.4024		3.8520	3.8520
H5	2.3843	3.2723	0.9752	3.8520		1.5321
H6	2.3843	3.2723	0.9752	3.8520	1.5321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.475	H1	O3	H5	103.299
H1	O3	H6	103.299	O2	H1	O3	170.736
H5	O3	H6	103.538

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.144
2	O	-0.227
3	O	-0.262
4	H	0.079
5	H	0.133
6	H	0.133

	x	y	z	Total
	-0.183	-2.464	0.000	2.470
CHELPG
AIM
ESP

	x	y	z
x	2.882	0.174	0.000
y	0.174	3.532	0.000
z	0.000	0.000	2.939

<r²>	53.041
(<r²>)^1/2	7.283

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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