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	hartrees
Energy at 0K	-152.707863
Energy at 298.15K	-152.710870
HF Energy	-152.707863
Counterpoise corrected energy	-76.348609
CP Energy at 298.15K	-76.351421
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.637909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3756	74.82
2	A'	3710	3668	10.41
3	A'	3551	3510	397.12
4	A'	1599	1581	33.73
5	A'	1582	1564	117.56
6	A'	410	405	82.11
7	A'	214	212	185.27
8	A'	178	176	132.07
9	A"	3829	3785	76.93
10	A"	705	697	151.80
11	A"	186	184	17.08
12	A"	148	146	195.50

Atom	x (Å)	y (Å)	z (Å)
H1	0.145	0.538	0.000
O2	0.005	1.510	0.000
O3	0.005	-1.415	0.000
H4	0.896	1.898	0.000
H5	-0.561	-1.599	0.773
H6	-0.561	-1.599	-0.773

	H1	O2	O3	H4	H5	H6
H1		0.9819	1.9575	1.5539	2.3793	2.3793
O2	0.9819		2.9242	0.9723	3.2526	3.2526
O3	1.9575	2.9242		3.4307	0.9756	0.9756
H4	1.5539	0.9723	3.4307		3.8664	3.8664
H5	2.3793	3.2526	0.9756	3.8664		1.5466
H6	2.3793	3.2526	0.9756	3.8664	1.5466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.347	H1	O3	H5	103.286
H1	O3	H6	103.286	O2	H1	O3	167.673
H5	O3	H6	104.868

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

using model chemistry: PBEPBE/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	0.416
2	O	-0.756
3	O	-0.755
4	H	0.343
5	H	0.376
6	H	0.376

	x	y	z	Total
	-0.016	-2.930	0.000	2.930
CHELPG
AIM
ESP

	x	y	z
x	2.150	0.144	0.000
y	0.144	2.888	0.000
z	0.000	0.000	2.290

<r²>	52.583
(<r²>)^1/2	7.251

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

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

States and conformations

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