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	hartrees
Energy at 0K	-152.070486
Energy at 298.15K	-152.073211
HF Energy	-152.070486
Counterpoise corrected energy	-76.031227
CP Energy at 298.15K	-76.033797
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.355126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4246	3839	146.62
2	A'	4145	3748	28.04
3	A'	4100	3708	210.61
4	A'	1760	1591	100.80
5	A'	1742	1575	128.68
6	A'	339	306	154.07
7	A'	174	158	127.71
8	A'	146	132	189.96
9	A"	4262	3854	122.95
10	A"	623	563	238.08
11	A"	159	144	88.67
12	A"	134	121	117.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.555	0.000
O2	0.004	1.490	0.000
O3	0.004	-1.404	0.000
H4	0.846	1.912	0.000
H5	-0.537	-1.577	0.756
H6	-0.537	-1.577	-0.756

	H1	O2	O3	H4	H5	H6
H1		0.9494	1.9668	1.5161	2.3699	2.3699
O2	0.9494		2.8948	0.9421	3.2050	3.2050
O3	1.9668	2.8948		3.4214	0.9454	0.9454
H4	1.5161	0.9421	3.4214		3.8282	3.8282
H5	2.3699	3.2050	0.9454	3.8282		1.5118
H6	2.3699	3.2050	0.9454	3.8282	1.5118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.551	H1	O3	H5	103.279
H1	O3	H6	103.279	O2	H1	O3	165.181
H5	O3	H6	106.180

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

using model chemistry: HF/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	0.438
2	O	-0.784
3	O	-0.777
4	H	0.358
5	H	0.382
6	H	0.382

	x	y	z	Total
	0.345	-3.316	0.000	3.334
CHELPG
AIM
ESP

	x	y	z
x	1.730	0.161	0.000
y	0.161	2.100	0.000
z	0.000	0.000	1.823

<r²>	55.923
(<r²>)^1/2	7.478

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

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

States and conformations

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