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	hartrees
Energy at 0K	-152.935996
Energy at 298.15K	-152.938832
Counterpoise corrected energy	-152.935524
CP Energy at 298.15K	-152.938278
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.510854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3780	85.24
2	A	3816	3701	13.89
3	A	3707	3595	333.38
4	A	1652	1602	41.98
5	A	1629	1580	92.54
6	A	378	367	54.33
7	A	192	186	222.34
8	A	161	156	68.39
9	A	3912	3795	85.78
10	A	639	620	113.07
11	A	162	157	6.60
12	A	136	132	169.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.087	0.557	0.000
O2	0.001	1.522	0.000
O3	0.001	-1.399	0.000
H4	0.900	1.858	0.000
H5	-0.499	-1.700	0.765
H6	-0.499	-1.700	-0.765
X7	0.986	0.893	0.000
X8	-0.998	-2.000	0.000

	H1	O2	O3	H4	H5	H6	X7	X8
H1		0.9688	1.9587	1.5337	2.4544	2.4544	0.9599	2.7785
O2	0.9688		2.9217	0.9599	3.3493	3.3493	1.1694	3.6616
O3	1.9587	2.9217		3.3791	0.9618	0.9618	2.4952	1.1655
H4	1.5337	0.9599	3.3791		3.8987	3.8987	0.9688	4.2999
H5	2.4544	3.3493	0.9618	3.8987		1.5302	3.0844	0.9618
H6	2.4544	3.3493	0.9618	3.8987	1.5302		3.0844	0.9618
X7	0.9599	1.1694	2.4952	0.9688	3.0844	3.0844		3.5084
X8	2.7785	3.6616	1.1655	4.2999	0.9618	0.9618	3.5084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.353	H1	O3	H5	109.576
H1	O3	H6	109.576	O2	H1	O3	172.370
H5	O3	H6	105.409

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

using model chemistry: B3LYPultrafine/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	0.316
2	O	-0.479
3	O	-0.358
4	H	0.170
5	H	0.176
6	H	0.176

	x	y	z	Total
	-0.076	-2.611	0.000	2.612
CHELPG
AIM
ESP

	x	y	z
x	2.592	0.127	0.000
y	0.127	3.163	0.000
z	0.000	0.000	2.648

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2pd)

States and conformations

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