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	hartrees
Energy at 0K	-152.708662
Energy at 298.15K	-152.711660
HF Energy	-152.708662
Nuclear repulsion energy	36.873571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3966	3789	96.47
2	A'	3874	3701	18.02
3	A'	3743	3576	369.31
4	A'	1645	1571	50.02
5	A'	1627	1554	125.80
6	A'	403	385	97.85
7	A'	213	203	170.99
8	A'	175	167	159.27
9	A"	3994	3815	97.18
10	A"	704	672	174.80
11	A"	185	177	32.07
12	A"	150	143	185.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.158	0.541	0.000
O2	0.004	1.499	0.000
O3	0.004	-1.408	0.000
H4	0.878	1.900	0.000
H5	-0.553	-1.584	0.767
H6	-0.553	-1.584	-0.767

	H1	O2	O3	H4	H5	H6
H1		0.9698	1.9553	1.5376	2.3691	2.3691
O2	0.9698		2.9068	0.9610	3.2257	3.2257
O3	1.9553	2.9068		3.4214	0.9643	0.9643
H4	1.5376	0.9610	3.4214		3.8442	3.8442
H5	2.3691	3.2257	0.9643	3.8442		1.5331
H6	2.3691	3.2257	0.9643	3.8442	1.5331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.562	H1	O3	H5	103.177
H1	O3	H6	103.177	O2	H1	O3	166.365
H5	O3	H6	105.306

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

using model chemistry: PBE1PBE/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	0.428
2	O	-0.772
3	O	-0.769
4	H	0.351
5	H	0.382
6	H	0.382

	x	y	z	Total
	0.062	-3.019	0.000	3.020
CHELPG
AIM
ESP

	x	y	z
x	1.985	0.151	0.000
y	0.151	2.570	0.000
z	0.000	0.000	2.098

<r²>	52.243
(<r²>)^1/2	7.228

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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