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	hartrees
Energy at 0K	-152.764807
Energy at 298.15K	-152.767682
Counterpoise corrected energy	-76.378106
CP Energy at 298.15K	-76.380861
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.550013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3760	66.70
2	A	3715	3678	10.14
3	A	3563	3527	387.30
4	A	1616	1600	30.68
5	A	1594	1578	86.49
6	A	396	392	38.48
7	A	198	196	211.44
8	A	165	163	77.79
9	A	3814	3776	73.34
10	A	660	654	94.54
11	A	163	161	0.63
12	A	133	132	170.28

Atom	x (Å)	y (Å)	z (Å)
H1	0.109	0.532	0.000
O2	0.003	1.506	0.000
O3	0.003	-1.392	0.000
H4	0.908	1.849	0.000
H5	-0.534	-1.645	0.767
H6	-0.534	-1.645	-0.767
X7	1.014	0.875	0.000
X8	-1.071	-1.898	0.000

	H1	O2	O3	H4	H5	H6	X7	X8
H1		0.9793	1.9268	1.5404	2.3958	2.3958	0.9679	2.7008
O2	0.9793		2.8974	0.9679	3.2865	3.2865	1.1912	3.5685
O3	1.9268	2.8974		3.3648	0.9700	0.9700	2.4823	1.1869
H4	1.5404	0.9679	3.3648		3.8566	3.8566	0.9793	4.2369
H5	2.3958	3.2865	0.9700	3.8566		1.5346	3.0553	0.9700
H6	2.3958	3.2865	0.9700	3.8566	1.5346		3.0553	0.9700
X7	0.9679	1.1912	2.4823	0.9793	3.0553	3.0553		3.4691
X8	2.7008	3.5685	1.1869	4.2369	0.9700	0.9700	3.4691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.575	H1	O3	H5	106.898
H1	O3	H6	106.898	O2	H1	O3	170.650
H5	O3	H6	104.560

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

using model chemistry: PBEPBE/6-311+G(3df,2pd)

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	0.308
2	O	-0.455
3	O	-0.321
4	H	0.151
5	H	0.158
6	H	0.158

	x	y	z	Total
	-0.189	-2.456	0.000	2.463
CHELPG
AIM
ESP

	x	y	z
x	2.581	0.148	0.000
y	0.148	3.278	0.000
z	0.000	0.000	2.699

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-311+G(3df,2pd)

States and conformations

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