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	hartrees
Energy at 0K	-152.764808
Energy at 298.15K	-152.767691
Counterpoise corrected energy	-152.764239
CP Energy at 298.15K	-152.767049
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.565775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3758	66.35
2	A	3716	3679	10.21
3	A	3560	3524	390.39
4	A	1616	1600	30.53
5	A	1594	1578	86.66
6	A	396	392	39.20
7	A	199	197	207.98
8	A	166	164	80.07
9	A	3815	3777	73.47
10	A	660	653	94.60
11	A	167	165	0.02
12	A	133	132	170.71

Atom	x (Å)	y (Å)	z (Å)
H1	0.107	0.531	0.000
O2	0.003	1.505	0.000
O3	0.003	-1.390	0.000
H4	0.909	1.846	0.000
H5	-0.533	-1.645	0.767
H6	-0.533	-1.645	-0.767
X7	1.012	0.872	0.000
X8	-1.069	-1.900	0.000

	H1	O2	O3	H4	H5	H6	X7	X8
H1		0.9793	1.9241	1.5404	2.3943	2.3943	0.9679	2.7000
O2	0.9793		2.8952	0.9679	3.2860	3.2860	1.1913	3.5694
O3	1.9241	2.8952		3.3606	0.9699	0.9699	2.4773	1.1867
H4	1.5404	0.9679	3.3606		3.8541	3.8541	0.9793	4.2357
H5	2.3943	3.2860	0.9699	3.8541		1.5345	3.0516	0.9699
H6	2.3943	3.2860	0.9699	3.8541	1.5345		3.0516	0.9699
X7	0.9679	1.1913	2.4773	0.9793	3.0516	3.0516		3.4662
X8	2.7000	3.5694	1.1867	4.2357	0.9699	0.9699	3.4662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.566	H1	O3	H5	106.979
H1	O3	H6	106.979	O2	H1	O3	170.847
H5	O3	H6	104.566

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

using model chemistry: PBEPBEultrafine/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	0.309
2	O	-0.456
3	O	-0.321
4	H	0.151
5	H	0.158
6	H	0.158

	x	y	z	Total
	-0.161	-2.468	0.000	2.474
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: PBEPBEultrafine/6-311+G(3df,2pd)

States and conformations

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