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	hartrees
Energy at 0K	-152.939679
Energy at 298.15K	-152.942465
HF Energy	-152.939679
Counterpoise corrected energy	-152.939596
CP Energy at 298.15K	-152.942371
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.514833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3890	3764	84.44
2	A	3870	3745	85.10
3	A	3791	3668	10.41
4	A	3674	3555	335.86
5	A	1647	1594	38.60
6	A	1628	1575	92.04
7	A	626	606	94.48
8	A	363	351	51.01
9	A	187	180	190.99
10	A	157	152	88.73
11	A	156	151	19.21
12	A	130	126	147.88

Atom	x (Å)	y (Å)	z (Å)
H1	0.109	0.551	0.000
O2	0.006	1.516	0.000
O3	0.006	-1.416	0.000
H4	0.902	1.866	0.000
H5	-0.553	-1.611	0.763
H6	-0.553	-1.611	-0.763

	H1	O2	O3	H4	H5	H6
H1		0.9703	1.9696	1.5353	2.3859	2.3859
O2	0.9703		2.9317	0.9618	3.2664	3.2664
O3	1.9696	2.9317		3.4016	0.9652	0.9652
H4	1.5353	0.9618	3.4016		3.8449	3.8449
H5	2.3859	3.2664	0.9652	3.8449		1.5253
H6	2.3859	3.2664	0.9652	3.8449	1.5253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.236	H1	O3	H5	103.411
H1	O3	H6	103.411	O2	H1	O3	170.914
H5	O3	H6	104.394

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

using model chemistry: B3LYPultrafine/aug-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	0.263
2	O	-0.418
3	O	-0.356
4	H	0.152
5	H	0.179
6	H	0.179

	x	y	z	Total
	-2.625	0.010	0.153	2.630
CHELPG
AIM
ESP

	x	y	z
x	3.317	0.004	0.110
y	0.004	2.817	-0.002
z	0.110	-0.002	2.757

<r²>	53.862
(<r²>)^1/2	7.339

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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