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	hartrees
Energy at 0K	-152.929382
Energy at 298.15K	-152.932092
HF Energy	-152.929382
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.645540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3741	63.14
2	A'	3794	3667	10.21
3	A'	3689	3566	291.73
4	A'	1662	1607	46.66
5	A'	1636	1581	82.68
6	A'	384	371	47.55
7	A'	186	180	63.41
8	A'	145	140	244.07
9	A"	3892	3762	67.86
10	A"	643	622	107.82
11	A"	144	139	136.26
12	A"	91	88	42.74

Atom	x (Å)	y (Å)	z (Å)
H1	0.089	0.545	0.000
O2	0.004	1.510	0.000
O3	0.004	-1.399	0.000
H4	0.908	1.834	0.000
H5	-0.532	-1.634	0.764
H6	-0.532	-1.634	-0.764

	H1	O2	O3	H4	H5	H6
H1		0.9689	1.9460	1.5274	2.3912	2.3912
O2	0.9689		2.9092	0.9605	3.2798	3.2798
O3	1.9460	2.9092		3.3573	0.9624	0.9624
H4	1.5274	0.9605	3.3573		3.8324	3.8324
H5	2.3912	3.2798	0.9624	3.8324		1.5275
H6	2.3912	3.2798	0.9624	3.8324	1.5275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.682	H1	O3	H5	105.564
H1	O3	H6	105.564	O2	H1	O3	172.460
H5	O3	H6	105.048

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

using model chemistry: B3LYP/cc-pVTZ

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	0.227
2	O	-0.491
3	O	-0.416
4	H	0.214
5	H	0.233
6	H	0.233

	x	y	z	Total
	-0.195	-2.480	0.000	2.487
CHELPG
AIM
ESP

	x	y	z
x	2.127	0.281	0.000
y	0.281	2.612	0.000
z	0.000	0.000	2.024

<r²>	52.968
(<r²>)^1/2	7.278

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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