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	hartrees
Energy at 0K	-152.682244
Energy at 298.15K	-152.684975
HF Energy	-152.560388
Nuclear repulsion energy	36.870882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3660	65.85
2	A'	3750	3559	12.41
3	A'	3677	3490	233.15
4	A'	1758	1668	86.84
5	A'	1726	1639	72.85
6	A'	454	431	27.63
7	A'	228	216	168.85
8	A'	133	126	274.94
9	A"	3871	3675	53.32
10	A"	681	646	137.62
11	A"	167	158	204.55
12	A"	26	25	26.82

Atom	x (Å)	y (Å)	z (Å)
H1	0.172	0.530	0.000
O2	0.005	1.490	0.000
O3	0.005	-1.401	0.000
H4	0.888	1.881	0.000
H5	-0.569	-1.559	0.765
H6	-0.569	-1.559	-0.765

	H1	O2	O3	H4	H5	H6
H1		0.9739	1.9384	1.5292	2.3448	2.3448
O2	0.9739		2.8908	0.9662	3.1952	3.1952
O3	1.9384	2.8908		3.3988	0.9694	0.9694
H4	1.5292	0.9662	3.3988		3.8134	3.8134
H5	2.3448	3.1952	0.9694	3.8134		1.5304
H6	2.3448	3.1952	0.9694	3.8134	1.5304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.029	H1	O3	H5	102.310
H1	O3	H6	102.310	O2	H1	O3	165.216
H5	O3	H6	104.251

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

using model chemistry: B2PLYP/6-31G*

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	0.415
2	O	-0.859
3	O	-0.783
4	H	0.388
5	H	0.420
6	H	0.420

	x	y	z	Total
	-0.316	-1.844	0.000	1.871
CHELPG
AIM
ESP

	x	y	z
x	1.611	0.306	0.000
y	0.306	1.905	0.000
z	0.000	0.000	1.440

<r²>	51.395
(<r²>)^1/2	7.169

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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