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	hartrees
Energy at 0K	-152.863560
Energy at 298.15K
HF Energy	-152.863560
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.831629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3740	52.81
2	A'	3796	3663	9.93
3	A'	3695	3565	283.48
4	A'	1695	1636	52.90
5	A'	1662	1604	76.64
6	A'	430	415	37.43
7	A'	216	208	137.66
8	A'	153	148	179.52
9	A"	3895	3758	53.69
10	A"	647	624	84.55
11	A"	170	164	136.74
12	A"	35i	33i	39.84

Atom	x (Å)	y (Å)	z (Å)
H1	0.140	0.527	0.000
O2	0.007	1.488	0.000
O3	0.007	-1.406	0.000
H4	0.900	1.844	0.000
H5	-0.575	-1.513	0.760
H6	-0.575	-1.513	-0.760

	H1	O2	O3	H4	H5	H6
H1		0.9699	1.9370	1.5208	2.2915	2.2915
O2	0.9699		2.8932	0.9611	3.1500	3.1500
O3	1.9370	2.8932		3.3700	0.9636	0.9636
H4	1.5208	0.9611	3.3700		3.7450	3.7450
H5	2.2915	3.1500	0.9636	3.7450		1.5205
H6	2.2915	3.1500	0.9636	3.7450	1.5205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.912	H1	O3	H5	98.790
H1	O3	H6	98.790	O2	H1	O3	168.220
H5	O3	H6	104.171

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.288
2	O	-0.633
3	O	-0.557
4	H	0.282
5	H	0.310
6	H	0.310

	x	y	z	Total
	-0.328	-2.022	0.000	2.049
CHELPG
AIM
ESP

	x	y	z
x	1.914	0.301	0.000
y	0.301	2.330	0.000
z	0.000	0.000	1.794

<r²>	51.823
(<r²>)^1/2	7.199

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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